2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate

C322H335IO42 — CID 172518320

IUPAC2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate
SMILESCCC1(OC(=O)C(C)(CC)CC(C)(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(OC(C)OCCOc3ccc(I)cc3C(=O)OC(C)(C)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C322H335IO42/c1-9-320(7,318(360)365-322(10-2)164-14-15-165-322)204-321(8,277-88-161-314(162-89-277)363-206(4)361-166-167-362-316-163-90-278(323)202-315(316)317(359)364-319(5,6)276-16-12-11-13-17-276)203-275(241-86-159-313(358)160-87-241)201-274(240-84-157-312(357)158-85-240)200-273(239-82-155-311(356)156-83-239)199-272(238-80-153-310(355)154-81-238)198-271(237-78-151-309(354)152-79-237)197-270(236-76-149-308(353)150-77-236)196-269(235-74-147-307(352)148-75-235)195-268(234-72-145-306(351)146-73-234)194-267(233-70-143-305(350)144-71-233)193-266(232-68-141-304(349)142-69-232)192-265(231-66-139-303(348)140-67-231)191-264(230-64-137-302(347)138-65-230)190-263(229-62-135-301(346)136-63-229)189-262(228-60-133-300(345)134-61-228)188-261(227-58-131-299(344)132-59-227)187-260(226-56-129-298(343)130-57-226)186-259(225-54-127-297(342)128-55-225)185-258(224-52-125-296(341)126-53-224)184-257(223-50-123-295(340)124-51-223)183-256(222-48-121-294(339)122-49-222)182-255(221-46-119-293(338)120-47-221)181-254(220-44-117-292(337)118-45-220)180-253(219-42-115-291(336)116-43-219)179-252(218-40-113-290(335)114-41-218)178-251(217-38-111-289(334)112-39-217)177-250(216-36-109-288(333)110-37-216)176-249(215-34-107-287(332)108-35-215)175-248(214-32-105-286(331)106-33-214)174-247(213-30-103-285(330)104-31-213)173-246(212-28-101-284(329)102-29-212)172-245(211-26-99-283(328)100-27-211)171-244(210-24-97-282(327)98-25-210)170-243(209-22-95-281(326)96-23-209)169-242(208-20-93-280(325)94-21-208)168-205(3)207-18-91-279(324)92-19-207/h11-13,16-163,202,205-206,242-275,324-358H,9-10,14-15,164-201,203-204H2,1-8H3
InChIKeyOICBZUUNVWGVTO-UHFFFAOYSA-N
MW5004.08 g/mol
LogP76.34
Rot. Bonds122

About 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate

2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate (PubChem CID 172518320) has the molecular formula C322H335IO42 and a molecular weight of 5004.08 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate
PubChem CID172518320
Molecular FormulaC322H335IO42
Molecular Weight5004.08 g/mol
Exact Mass5000.31
IUPAC Name2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate
SMILESCCC1(OC(=O)C(C)(CC)CC(C)(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(OC(C)OCCOc3ccc(I)cc3C(=O)OC(C)(C)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C322H335IO42/c1-9-320(7,318(360)365-322(10-2)164-14-15-165-322)204-321(8,277-88-161-314(162-89-277)363-206(4)361-166-167-362-316-163-90-278(323)202-315(316)317(359)364-319(5,6)276-16-12-11-13-17-276)203-275(241-86-159-313(358)160-87-241)201-274(240-84-157-312(357)158-85-240)200-273(239-82-155-311(356)156-83-239)199-272(238-80-153-310(355)154-81-238)198-271(237-78-151-309(354)152-79-237)197-270(236-76-149-308(353)150-77-236)196-269(235-74-147-307(352)148-75-235)195-268(234-72-145-306(351)146-73-234)194-267(233-70-143-305(350)144-71-233)193-266(232-68-141-304(349)142-69-232)192-265(231-66-139-303(348)140-67-231)191-264(230-64-137-302(347)138-65-230)190-263(229-62-135-301(346)136-63-229)189-262(228-60-133-300(345)134-61-228)188-261(227-58-131-299(344)132-59-227)187-260(226-56-129-298(343)130-57-226)186-259(225-54-127-297(342)128-55-225)185-258(224-52-125-296(341)126-53-224)184-257(223-50-123-295(340)124-51-223)183-256(222-48-121-294(339)122-49-222)182-255(221-46-119-293(338)120-47-221)181-254(220-44-117-292(337)118-45-220)180-253(219-42-115-291(336)116-43-219)179-252(218-40-113-290(335)114-41-218)178-251(217-38-111-289(334)112-39-217)177-250(216-36-109-288(333)110-37-216)176-249(215-34-107-287(332)108-35-215)175-248(214-32-105-286(331)106-33-214)174-247(213-30-103-285(330)104-31-213)173-246(212-28-101-284(329)102-29-212)172-245(211-26-99-283(328)100-27-211)171-244(210-24-97-282(327)98-25-210)170-243(209-22-95-281(326)96-23-209)169-242(208-20-93-280(325)94-21-208)168-205(3)207-18-91-279(324)92-19-207/h11-13,16-163,202,205-206,242-275,324-358H,9-10,14-15,164-201,203-204H2,1-8H3
InChIKeyOICBZUUNVWGVTO-UHFFFAOYSA-N
XLogP76.34
TPSA788.34 Ų
H-Bond Donors35
H-Bond Acceptors42
Rotatable Bonds122
Heavy Atoms365
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005004.08
LogP ≤ 576.34
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1042

Analyze 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate with MolForge

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Related Compounds

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(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
CID 20675707
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoyl]oxybenzenesulfonic acid
CID 177097774
1-O-(1-ethylcyclopentyl) 6-O-(2-phenylpropan-2-yl) (2E,4E)-4-[1-[[4,5-diiodo-2-(2-phenylpropan-2-yloxycarbonyl)phenoxy]methoxy]-2-methyl-1-oxobutan-2-yl]-2,3,5-trimethylhexa-2,4-dienedioate
CID 172518278
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate
CID 59872852
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
CID 156673787
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
4-[4-[4-(1-hydroxyethoxy)phenyl]-6-[4-(1-propoxyethoxy)phenyl]octan-2-yl]phenol
CID 54358686
tert-butyl 4-[1-[1-(4-hydroxyphenyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]benzoate;1-O-(1-ethenylcyclopentyl) 5-O-(1-ethylcyclopentyl) 4-[2-(3,4-dihydroxyphenyl)butyl]-2,2,4-trimethylpentanedioate;3-O-(1-ethoxyethyl) 1-O-(1-ethylcyclopentyl) 5-O-(4-hydroxyphenyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;1-O-(1-ethylcyclopentyl) 5-O-(4-hydroxyphenyl) 3-O-(2-phenylpropan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;1-O-(1-ethylcyclopentyl) 5-O-(2-phenylbutan-2-yl) 4-[2-(6-hydroxynaphthalen-2-yl)butyl]-2,2,4-trimethylpentanedioate;methane
CID 164987853
4-[4-[4-(1-methoxyethoxy)phenyl]-6-[4-[1-(trimethylsilylmethoxy)ethoxy]phenyl]octan-2-yl]phenol
CID 59058324
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate?
The IUPAC name of 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate (CID 172518320) is 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate?
The canonical SMILES for 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate is CCC1(OC(=O)C(C)(CC)CC(C)(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(OC(C)OCCOc3ccc(I)cc3C(=O)OC(C)(C)c3ccccc3)cc2)CCCC1.
What is the InChIKey of 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate?
The InChIKey is OICBZUUNVWGVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C322H335IO42/c1-9-320(7,318(360)365-322(10-2)164-14-15-165-322)204-321(8,277-88-161-314(162-89-277)363-206(4)361-166-167-362-316-163-90-278(323)202-315(316)317(359)364-319(5,6)276-16-12-11-13-17-276)203-275(241-86-159-313(358)160-87-241)201-274(240-84-157-312(357)158-85-240)200-273(239-82-155-311(356)156-83-239)199-272(238-80-153-310(355)154-81-238)198-271(237-78-151-309(354)152-79-237)197-270(236-76-149-308(353)150-77-236)196-269(235-74-147-307(352)148-75-235)195-268(234-72-145-306(351)146-73-234)194-267(233-70-143-305(350)144-71-233)193-266(232-68-141-304(349)142-69-232)192-265(231-66-139-303(348)140-67-231)191-264(230-64-137-302(347)138-65-230)190-263(229-62-135-301(346)136-63-229)189-262(228-60-133-300(345)134-61-228)188-261(227-58-131-299(344)132-59-227)187-260(226-56-129-298(343)130-57-226)186-259(225-54-127-297(342)128-55-225)185-258(224-52-125-296(341)126-53-224)184-257(223-50-123-295(340)124-51-223)183-256(222-48-121-294(339)122-49-222)182-255(221-46-119-293(338)120-47-221)181-254(220-44-117-292(337)118-45-220)180-253(219-42-115-291(336)116-43-219)179-252(218-40-113-290(335)114-41-218)178-251(217-38-111-289(334)112-39-217)177-250(216-36-109-288(333)110-37-216)176-249(215-34-107-287(332)108-35-215)175-248(214-32-105-286(331)106-33-214)174-247(213-30-103-285(330)104-31-213)173-246(212-28-101-284(329)102-29-212)172-245(211-26-99-283(328)100-27-211)171-244(210-24-97-282(327)98-25-210)170-243(209-22-95-281(326)96-23-209)169-242(208-20-93-280(325)94-21-208)168-205(3)207-18-91-279(324)92-19-207/h11-13,16-163,202,205-206,242-275,324-358H,9-10,14-15,164-201,203-204H2,1-8H3.
What are the key properties of 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate?
2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate has a molecular weight of 5004.08 g/mol, XLogP of 76.34, 122 rotatable bonds, 35 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-[2-[1-[4-[3-(1-ethylcyclopentyl)oxycarbonyl-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-pentatriacontakis(4-hydroxyphenyl)-3,5-dimethylhexaheptacontan-5-yl]phenoxy]ethoxy]ethoxy]-5-iodobenzoate is sourced from PubChem (CID 172518320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).