[4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

C314H450N12O48 — CID 164740849

IUPAC[4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C314H450N12O48/c1-15-28-40-52-64-76-208-351-267-148-88-232(89-149-267)112-196-291(327)363-279-172-124-255(125-173-279)315-303(339)231(14)220-245(305(341)317-257-128-176-281(177-129-257)365-293(329)198-114-234-92-152-269(153-93-234)353-210-78-66-54-42-30-17-3)222-247(307(343)319-259-132-180-283(181-133-259)367-295(331)200-116-236-96-156-271(157-97-236)355-212-80-68-56-44-32-19-5)224-249(309(345)321-261-136-184-285(185-137-261)369-297(333)202-118-238-100-160-273(161-101-238)357-214-82-70-58-46-34-21-7)226-251(311(347)323-263-140-188-287(189-141-263)371-299(335)204-120-240-104-164-275(165-105-240)359-216-84-72-60-48-36-23-9)228-253(313(349)325-265-144-192-289(193-145-265)373-301(337)206-122-242-108-168-277(169-109-242)361-218-86-74-62-50-38-25-11)230-254(314(350)326-266-146-194-290(195-147-266)374-302(338)207-123-243-110-170-278(171-111-243)362-219-87-75-63-51-39-26-12)229-252(312(348)324-264-142-190-288(191-143-264)372-300(336)205-121-241-106-166-276(167-107-241)360-217-85-73-61-49-37-24-10)227-250(310(346)322-262-138-186-286(187-139-262)370-298(334)203-119-239-102-162-274(163-103-239)358-215-83-71-59-47-35-22-8)225-248(308(344)320-260-134-182-284(183-135-260)368-296(332)201-117-237-98-158-272(159-99-237)356-213-81-69-57-45-33-20-6)223-246(306(342)318-258-130-178-282(179-131-258)366-294(330)199-115-235-94-154-270(155-95-235)354-211-79-67-55-43-31-18-4)221-244(27-13)304(340)316-256-126-174-280(175-127-256)364-292(328)197-113-233-90-150-268(151-91-233)352-209-77-65-53-41-29-16-2/h88-123,148-171,196-207,231,244-266,279-290H,15-87,124-147,172-195,208-230H2,1-14H3,(H,315,339)(H,316,340)(H,317,341)(H,318,342)(H,319,343)(H,320,344)(H,321,345)(H,322,346)(H,323,347)(H,324,348)(H,325,349)(H,326,350)/b196-112+,197-113+,198-114+,199-115+,200-116+,201-117+,202-118+,203-119+,204-120+,205-121+,206-122+,207-123+
InChIKeySTCPLFNXCJVXKF-CWVYPAANSA-N
MW5161.09 g/mol
LogP66.18
Rot. Bonds179

About [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

[4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (PubChem CID 164740849) has the molecular formula C314H450N12O48 and a molecular weight of 5161.09 g/mol. Its IUPAC name is [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
PubChem CID164740849
Molecular FormulaC314H450N12O48
Molecular Weight5161.09 g/mol
Exact Mass5157.31
IUPAC Name[4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C314H450N12O48/c1-15-28-40-52-64-76-208-351-267-148-88-232(89-149-267)112-196-291(327)363-279-172-124-255(125-173-279)315-303(339)231(14)220-245(305(341)317-257-128-176-281(177-129-257)365-293(329)198-114-234-92-152-269(153-93-234)353-210-78-66-54-42-30-17-3)222-247(307(343)319-259-132-180-283(181-133-259)367-295(331)200-116-236-96-156-271(157-97-236)355-212-80-68-56-44-32-19-5)224-249(309(345)321-261-136-184-285(185-137-261)369-297(333)202-118-238-100-160-273(161-101-238)357-214-82-70-58-46-34-21-7)226-251(311(347)323-263-140-188-287(189-141-263)371-299(335)204-120-240-104-164-275(165-105-240)359-216-84-72-60-48-36-23-9)228-253(313(349)325-265-144-192-289(193-145-265)373-301(337)206-122-242-108-168-277(169-109-242)361-218-86-74-62-50-38-25-11)230-254(314(350)326-266-146-194-290(195-147-266)374-302(338)207-123-243-110-170-278(171-111-243)362-219-87-75-63-51-39-26-12)229-252(312(348)324-264-142-190-288(191-143-264)372-300(336)205-121-241-106-166-276(167-107-241)360-217-85-73-61-49-37-24-10)227-250(310(346)322-262-138-186-286(187-139-262)370-298(334)203-119-239-102-162-274(163-103-239)358-215-83-71-59-47-35-22-8)225-248(308(344)320-260-134-182-284(183-135-260)368-296(332)201-117-237-98-158-272(159-99-237)356-213-81-69-57-45-33-20-6)223-246(306(342)318-258-130-178-282(179-131-258)366-294(330)199-115-235-94-154-270(155-95-235)354-211-79-67-55-43-31-18-4)221-244(27-13)304(340)316-256-126-174-280(175-127-256)364-292(328)197-113-233-90-150-268(151-91-233)352-209-77-65-53-41-29-16-2/h88-123,148-171,196-207,231,244-266,279-290H,15-87,124-147,172-195,208-230H2,1-14H3,(H,315,339)(H,316,340)(H,317,341)(H,318,342)(H,319,343)(H,320,344)(H,321,345)(H,322,346)(H,323,347)(H,324,348)(H,325,349)(H,326,350)/b196-112+,197-113+,198-114+,199-115+,200-116+,201-117+,202-118+,203-119+,204-120+,205-121+,206-122+,207-123+
InChIKeySTCPLFNXCJVXKF-CWVYPAANSA-N
XLogP66.18
TPSA775.56 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds179
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005161.09
LogP ≤ 566.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate
CID 168837448
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 160726745
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 157144329
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
CID 162483593
[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 155627211
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (CID 164740849) is [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is CCCCCCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)C(=O)NC3CCC(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The InChIKey is STCPLFNXCJVXKF-CWVYPAANSA-N. The full InChI is InChI=1S/C314H450N12O48/c1-15-28-40-52-64-76-208-351-267-148-88-232(89-149-267)112-196-291(327)363-279-172-124-255(125-173-279)315-303(339)231(14)220-245(305(341)317-257-128-176-281(177-129-257)365-293(329)198-114-234-92-152-269(153-93-234)353-210-78-66-54-42-30-17-3)222-247(307(343)319-259-132-180-283(181-133-259)367-295(331)200-116-236-96-156-271(157-97-236)355-212-80-68-56-44-32-19-5)224-249(309(345)321-261-136-184-285(185-137-261)369-297(333)202-118-238-100-160-273(161-101-238)357-214-82-70-58-46-34-21-7)226-251(311(347)323-263-140-188-287(189-141-263)371-299(335)204-120-240-104-164-275(165-105-240)359-216-84-72-60-48-36-23-9)228-253(313(349)325-265-144-192-289(193-145-265)373-301(337)206-122-242-108-168-277(169-109-242)361-218-86-74-62-50-38-25-11)230-254(314(350)326-266-146-194-290(195-147-266)374-302(338)207-123-243-110-170-278(171-111-243)362-219-87-75-63-51-39-26-12)229-252(312(348)324-264-142-190-288(191-143-264)372-300(336)205-121-241-106-166-276(167-107-241)360-217-85-73-61-49-37-24-10)227-250(310(346)322-262-138-186-286(187-139-262)370-298(334)203-119-239-102-162-274(163-103-239)358-215-83-71-59-47-35-22-8)225-248(308(344)320-260-134-182-284(183-135-260)368-296(332)201-117-237-98-158-272(159-99-237)356-213-81-69-57-45-33-20-6)223-246(306(342)318-258-130-178-282(179-131-258)366-294(330)199-115-235-94-154-270(155-95-235)354-211-79-67-55-43-31-18-4)221-244(27-13)304(340)316-256-126-174-280(175-127-256)364-292(328)197-113-233-90-150-268(151-91-233)352-209-77-65-53-41-29-16-2/h88-123,148-171,196-207,231,244-266,279-290H,15-87,124-147,172-195,208-230H2,1-14H3,(H,315,339)(H,316,340)(H,317,341)(H,318,342)(H,319,343)(H,320,344)(H,321,345)(H,322,346)(H,323,347)(H,324,348)(H,325,349)(H,326,350)/b196-112+,197-113+,198-114+,199-115+,200-116+,201-117+,202-118+,203-119+,204-120+,205-121+,206-122+,207-123+.
What are the key properties of [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
[4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate has a molecular weight of 5161.09 g/mol, XLogP of 66.18, 179 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24-undecakis[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxycyclohexyl]carbamoyl]hexacosanoyl]amino]cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is sourced from PubChem (CID 164740849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).