undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate

C220H288O48 — CID 173241227

IUPACundecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCCCCCCOC(=O)c1cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)c2)cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)c2)c1
InChIInChI=1S/C220H288O48/c1-18-27-36-37-38-39-40-41-74-131-262-220(229)181-152-194(267-165-179-140-190(263-161-175-132-182(238-115-58-42-50-66-123-254-212(221)99-83-167-75-91-196(204(144-167)230-10)246-107-28-19-2)154-183(133-175)239-116-59-43-51-67-124-255-213(222)100-84-168-76-92-197(205(145-168)231-11)247-108-29-20-3)158-191(141-179)264-162-176-134-184(240-117-60-44-52-68-125-256-214(223)101-85-169-77-93-198(206(146-169)232-12)248-109-30-21-4)155-185(135-176)241-118-61-45-53-69-126-257-215(224)102-86-170-78-94-199(207(147-170)233-13)249-110-31-22-5)160-195(153-181)268-166-180-142-192(265-163-177-136-186(242-119-62-46-54-70-127-258-216(225)103-87-171-79-95-200(208(148-171)234-14)250-111-32-23-6)156-187(137-177)243-120-63-47-55-71-128-259-217(226)104-88-172-80-96-201(209(149-172)235-15)251-112-33-24-7)159-193(143-180)266-164-178-138-188(244-121-64-48-56-72-129-260-218(227)105-89-173-81-97-202(210(150-173)236-16)252-113-34-25-8)157-189(139-178)245-122-65-49-57-73-130-261-219(228)106-90-174-82-98-203(211(151-174)237-17)253-114-35-26-9/h75-106,132-160H,18-74,107-131,161-166H2,1-17H3/b99-83+,100-84+,101-85+,102-86+,103-87+,104-88+,105-89+,106-90+
InChIKeyBQECAPOSPQQKPC-CQGCWRGRSA-N
MW3700.68 g/mol
LogP49.91
Rot. Bonds149

About undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate

undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate (PubChem CID 173241227) has the molecular formula C220H288O48 and a molecular weight of 3700.68 g/mol. Its IUPAC name is undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate.

Molecular Properties

Compound Nameundecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
PubChem CID173241227
Molecular FormulaC220H288O48
Molecular Weight3700.68 g/mol
Exact Mass3698.01
IUPAC Nameundecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCCCCCCOC(=O)c1cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)c2)cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)c2)c1
InChIInChI=1S/C220H288O48/c1-18-27-36-37-38-39-40-41-74-131-262-220(229)181-152-194(267-165-179-140-190(263-161-175-132-182(238-115-58-42-50-66-123-254-212(221)99-83-167-75-91-196(204(144-167)230-10)246-107-28-19-2)154-183(133-175)239-116-59-43-51-67-124-255-213(222)100-84-168-76-92-197(205(145-168)231-11)247-108-29-20-3)158-191(141-179)264-162-176-134-184(240-117-60-44-52-68-125-256-214(223)101-85-169-77-93-198(206(146-169)232-12)248-109-30-21-4)155-185(135-176)241-118-61-45-53-69-126-257-215(224)102-86-170-78-94-199(207(147-170)233-13)249-110-31-22-5)160-195(153-181)268-166-180-142-192(265-163-177-136-186(242-119-62-46-54-70-127-258-216(225)103-87-171-79-95-200(208(148-171)234-14)250-111-32-23-6)156-187(137-177)243-120-63-47-55-71-128-259-217(226)104-88-172-80-96-201(209(149-172)235-15)251-112-33-24-7)159-193(143-180)266-164-178-138-188(244-121-64-48-56-72-129-260-218(227)105-89-173-81-97-202(210(150-173)236-16)252-113-34-25-8)157-189(139-178)245-122-65-49-57-73-130-261-219(228)106-90-174-82-98-203(211(151-174)237-17)253-114-35-26-9/h75-106,132-160H,18-74,107-131,161-166H2,1-17H3/b99-83+,100-84+,101-85+,102-86+,103-87+,104-88+,105-89+,106-90+
InChIKeyBQECAPOSPQQKPC-CQGCWRGRSA-N
XLogP49.91
TPSA513.60 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds149
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003700.68
LogP ≤ 549.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate with MolForge

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Related Compounds

11-[3,5-bis[[3,5-bis[[3,4,5-tris[11-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyundecoxy]phenyl]methoxy]phenyl]methoxy]benzoyl]oxyundecyl 3,5-diaminobenzoate
CID 140502678
undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[3-(4-butyl-3-methoxyphenyl)prop-2-enoyloxy]hexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 90743875
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908

Frequently Asked Questions

What is the IUPAC name of undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The IUPAC name of undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate (CID 173241227) is undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate.
What is the SMILES notation for undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The canonical SMILES for undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate is CCCCCCCCCCCOC(=O)c1cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)c2)cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)cc(OCCCCCCOC(=O)/C=C/c4ccc(OCCCC)c(OC)c4)c3)c2)c1.
What is the InChIKey of undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
The InChIKey is BQECAPOSPQQKPC-CQGCWRGRSA-N. The full InChI is InChI=1S/C220H288O48/c1-18-27-36-37-38-39-40-41-74-131-262-220(229)181-152-194(267-165-179-140-190(263-161-175-132-182(238-115-58-42-50-66-123-254-212(221)99-83-167-75-91-196(204(144-167)230-10)246-107-28-19-2)154-183(133-175)239-116-59-43-51-67-124-255-213(222)100-84-168-76-92-197(205(145-168)231-11)247-108-29-20-3)158-191(141-179)264-162-176-134-184(240-117-60-44-52-68-125-256-214(223)101-85-169-77-93-198(206(146-169)232-12)248-109-30-21-4)155-185(135-176)241-118-61-45-53-69-126-257-215(224)102-86-170-78-94-199(207(147-170)233-13)249-110-31-22-5)160-195(153-181)268-166-180-142-192(265-163-177-136-186(242-119-62-46-54-70-127-258-216(225)103-87-171-79-95-200(208(148-171)234-14)250-111-32-23-6)156-187(137-177)243-120-63-47-55-71-128-259-217(226)104-88-172-80-96-201(209(149-172)235-15)251-112-33-24-7)159-193(143-180)266-164-178-138-188(244-121-64-48-56-72-129-260-218(227)105-89-173-81-97-202(210(150-173)236-16)252-113-34-25-8)157-189(139-178)245-122-65-49-57-73-130-261-219(228)106-90-174-82-98-203(211(151-174)237-17)253-114-35-26-9/h75-106,132-160H,18-74,107-131,161-166H2,1-17H3/b99-83+,100-84+,101-85+,102-86+,103-87+,104-88+,105-89+,106-90+.
What are the key properties of undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate?
undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate has a molecular weight of 3700.68 g/mol, XLogP of 49.91, 149 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexoxy]phenyl]methoxy]phenyl]methoxy]benzoate is sourced from PubChem (CID 173241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).