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

C220H288O40 — CID 90743875

IUPACundecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[3-(4-butyl-3-methoxyphenyl)prop-2-enoyloxy]hexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCCCCCCOC(=O)c1cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)c2)cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)c2)c1
InChIInChI=1S/C220H288O40/c1-18-27-36-37-38-39-40-41-74-131-254-220(229)189-152-202(259-165-179-140-198(255-161-175-132-190(238-115-58-42-50-66-123-246-212(221)107-91-167-83-99-181(75-28-19-2)204(144-167)230-10)154-191(133-175)239-116-59-43-51-67-124-247-213(222)108-92-168-84-100-182(76-29-20-3)205(145-168)231-11)158-199(141-179)256-162-176-134-192(240-117-60-44-52-68-125-248-214(223)109-93-169-85-101-183(77-30-21-4)206(146-169)232-12)155-193(135-176)241-118-61-45-53-69-126-249-215(224)110-94-170-86-102-184(78-31-22-5)207(147-170)233-13)160-203(153-189)260-166-180-142-200(257-163-177-136-194(242-119-62-46-54-70-127-250-216(225)111-95-171-87-103-185(79-32-23-6)208(148-171)234-14)156-195(137-177)243-120-63-47-55-71-128-251-217(226)112-96-172-88-104-186(80-33-24-7)209(149-172)235-15)159-201(143-180)258-164-178-138-196(244-121-64-48-56-72-129-252-218(227)113-97-173-89-105-187(81-34-25-8)210(150-173)236-16)157-197(139-178)245-122-65-49-57-73-130-253-219(228)114-98-174-90-106-188(82-35-26-9)211(151-174)237-17/h83-114,132-160H,18-82,115-131,161-166H2,1-17H3
InChIKeyQFQMHAZPFPWHJP-UHFFFAOYSA-N
MW3572.68 g/mol
LogP51.22
Rot. Bonds141

About 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

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 (PubChem CID 90743875) has the molecular formula C220H288O40 and a molecular weight of 3572.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameundecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[3-(4-butyl-3-methoxyphenyl)prop-2-enoyloxy]hexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
PubChem CID90743875
Molecular FormulaC220H288O40
Molecular Weight3572.68 g/mol
Exact Mass3570.05
IUPAC Nameundecyl 3,5-bis[[3,5-bis[[3,5-bis[6-[3-(4-butyl-3-methoxyphenyl)prop-2-enoyloxy]hexoxy]phenyl]methoxy]phenyl]methoxy]benzoate
SMILESCCCCCCCCCCCOC(=O)c1cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)c2)cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)c2)c1
InChIInChI=1S/C220H288O40/c1-18-27-36-37-38-39-40-41-74-131-254-220(229)189-152-202(259-165-179-140-198(255-161-175-132-190(238-115-58-42-50-66-123-246-212(221)107-91-167-83-99-181(75-28-19-2)204(144-167)230-10)154-191(133-175)239-116-59-43-51-67-124-247-213(222)108-92-168-84-100-182(76-29-20-3)205(145-168)231-11)158-199(141-179)256-162-176-134-192(240-117-60-44-52-68-125-248-214(223)109-93-169-85-101-183(77-30-21-4)206(146-169)232-12)155-193(135-176)241-118-61-45-53-69-126-249-215(224)110-94-170-86-102-184(78-31-22-5)207(147-170)233-13)160-203(153-189)260-166-180-142-200(257-163-177-136-194(242-119-62-46-54-70-127-250-216(225)111-95-171-87-103-185(79-32-23-6)208(148-171)234-14)156-195(137-177)243-120-63-47-55-71-128-251-217(226)112-96-172-88-104-186(80-33-24-7)209(149-172)235-15)159-201(143-180)258-164-178-138-196(244-121-64-48-56-72-129-252-218(227)113-97-173-89-105-187(81-34-25-8)210(150-173)236-16)157-197(139-178)245-122-65-49-57-73-130-253-219(228)114-98-174-90-106-188(82-35-26-9)211(151-174)237-17/h83-114,132-160H,18-82,115-131,161-166H2,1-17H3
InChIKeyQFQMHAZPFPWHJP-UHFFFAOYSA-N
XLogP51.22
TPSA439.76 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds141
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003572.68
LogP ≤ 551.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

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-[3-(4-butyl-3-methoxyphenyl)prop-2-enoyloxy]hexoxy]phenyl]methoxy]phenyl]methoxy]benzoate with MolForge

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Related Compounds

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
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
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
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
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCOC(=O)c1cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)c2)cc(OCc2cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)cc(OCc3cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)cc(OCCCCCCOC(=O)C=Cc4ccc(CCCC)c(OC)c4)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is QFQMHAZPFPWHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C220H288O40/c1-18-27-36-37-38-39-40-41-74-131-254-220(229)189-152-202(259-165-179-140-198(255-161-175-132-190(238-115-58-42-50-66-123-246-212(221)107-91-167-83-99-181(75-28-19-2)204(144-167)230-10)154-191(133-175)239-116-59-43-51-67-124-247-213(222)108-92-168-84-100-182(76-29-20-3)205(145-168)231-11)158-199(141-179)256-162-176-134-192(240-117-60-44-52-68-125-248-214(223)109-93-169-85-101-183(77-30-21-4)206(146-169)232-12)155-193(135-176)241-118-61-45-53-69-126-249-215(224)110-94-170-86-102-184(78-31-22-5)207(147-170)233-13)160-203(153-189)260-166-180-142-200(257-163-177-136-194(242-119-62-46-54-70-127-250-216(225)111-95-171-87-103-185(79-32-23-6)208(148-171)234-14)156-195(137-177)243-120-63-47-55-71-128-251-217(226)112-96-172-88-104-186(80-33-24-7)209(149-172)235-15)159-201(143-180)258-164-178-138-196(244-121-64-48-56-72-129-252-218(227)113-97-173-89-105-187(81-34-25-8)210(150-173)236-16)157-197(139-178)245-122-65-49-57-73-130-253-219(228)114-98-174-90-106-188(82-35-26-9)211(151-174)237-17/h83-114,132-160H,18-82,115-131,161-166H2,1-17H3.
What are the key properties of 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?
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 has a molecular weight of 3572.68 g/mol, XLogP of 51.22, 141 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90743875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).