methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate

C81H114O32 — CID 160875940

IUPACmethyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate
SMILESC=Cc1ccc(COc2ccc(COc3ccc(COc4cc(OCc5ccc(OCc6ccc(OCc7ccc(C=C)cc7)c(OCc7ccc(C=C)cc7)c6)cc5)cc(-c5ccc(C(=O)OC)cc5)c4)cc3)cc2OCc2ccc(C=C)cc2)cc1.COC(C)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C78H68O10.C3H6O2.20H2O/c1-6-55-10-18-59(19-11-55)49-85-74-40-30-65(42-76(74)87-51-61-22-14-57(8-3)15-23-61)53-81-70-36-26-63(27-37-70)47-83-72-44-69(67-32-34-68(35-33-67)78(79)80-5)45-73(46-72)84-48-64-28-38-71(39-29-64)82-54-66-31-41-75(86-50-60-20-12-56(7-2)13-21-60)77(43-66)88-52-62-24-16-58(9-4)17-25-62;1-3(4)5-2;;;;;;;;;;;;;;;;;;;;/h6-46H,1-4,47-54H2,5H3;1-2H3;20*1H2
InChIKeyLJVPTFJHCAGILI-UHFFFAOYSA-N
MW1599.77 g/mol
LogP2.03
Rot. Bonds30

About methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate

methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate (PubChem CID 160875940) has the molecular formula C81H114O32 and a molecular weight of 1599.77 g/mol. Its IUPAC name is methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate.

Molecular Properties

Compound Namemethyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate
PubChem CID160875940
Molecular FormulaC81H114O32
Molecular Weight1599.77 g/mol
Exact Mass1598.73
IUPAC Namemethyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate
SMILESC=Cc1ccc(COc2ccc(COc3ccc(COc4cc(OCc5ccc(OCc6ccc(OCc7ccc(C=C)cc7)c(OCc7ccc(C=C)cc7)c6)cc5)cc(-c5ccc(C(=O)OC)cc5)c4)cc3)cc2OCc2ccc(C=C)cc2)cc1.COC(C)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C78H68O10.C3H6O2.20H2O/c1-6-55-10-18-59(19-11-55)49-85-74-40-30-65(42-76(74)87-51-61-22-14-57(8-3)15-23-61)53-81-70-36-26-63(27-37-70)47-83-72-44-69(67-32-34-68(35-33-67)78(79)80-5)45-73(46-72)84-48-64-28-38-71(39-29-64)82-54-66-31-41-75(86-50-60-20-12-56(7-2)13-21-60)77(43-66)88-52-62-24-16-58(9-4)17-25-62;1-3(4)5-2;;;;;;;;;;;;;;;;;;;;/h6-46H,1-4,47-54H2,5H3;1-2H3;20*1H2
InChIKeyLJVPTFJHCAGILI-UHFFFAOYSA-N
XLogP2.03
TPSA756.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001599.77
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate with MolForge

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Related Compounds

methyl 4-[3,5-bis[[3,4-bis[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
CID 59204228
methane;methyl acetate;methyl 4-[3,5-bis[[4-[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]benzoate;methyl 4-[3,5-bis[[4-[3,4-bis[[4-(4-dodecoxyphenyl)phenyl]methoxy]phenyl]phenyl]methoxy]phenyl]benzoate
CID 158797348
2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
CID 102089423
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
CID 100914134
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 6-[(4-ethenylphenyl)methoxy]pyridine-3-carboxylate
CID 59042084

Frequently Asked Questions

What is the IUPAC name of methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate?
The IUPAC name of methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate (CID 160875940) is methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate.
What is the SMILES notation for methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate?
The canonical SMILES for methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate is C=Cc1ccc(COc2ccc(COc3ccc(COc4cc(OCc5ccc(OCc6ccc(OCc7ccc(C=C)cc7)c(OCc7ccc(C=C)cc7)c6)cc5)cc(-c5ccc(C(=O)OC)cc5)c4)cc3)cc2OCc2ccc(C=C)cc2)cc1.COC(C)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate?
The InChIKey is LJVPTFJHCAGILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H68O10.C3H6O2.20H2O/c1-6-55-10-18-59(19-11-55)49-85-74-40-30-65(42-76(74)87-51-61-22-14-57(8-3)15-23-61)53-81-70-36-26-63(27-37-70)47-83-72-44-69(67-32-34-68(35-33-67)78(79)80-5)45-73(46-72)84-48-64-28-38-71(39-29-64)82-54-66-31-41-75(86-50-60-20-12-56(7-2)13-21-60)77(43-66)88-52-62-24-16-58(9-4)17-25-62;1-3(4)5-2;;;;;;;;;;;;;;;;;;;;/h6-46H,1-4,47-54H2,5H3;1-2H3;20*1H2.
What are the key properties of methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate?
methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate has a molecular weight of 1599.77 g/mol, XLogP of 2.03, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;methyl 4-[3,5-bis[[4-[[3,4-bis[(4-ethenylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate;icosahydrate is sourced from PubChem (CID 160875940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).