[4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate

C40H36O9 — CID 138517299

IUPAC[4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(OC)(OC)C(=O)c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)cc1
InChIInChI=1S/C40H36O9/c1-24(2)37(42)47-33-20-18-32(19-21-33)40(45-7,46-8)36(41)30-15-13-28(14-16-30)27-9-11-29(12-10-27)31-17-22-34(48-38(43)25(3)4)35(23-31)49-39(44)26(5)6/h9-23H,1,3,5H2,2,4,6-8H3
InChIKeyQCFMUYAKBUDOCG-UHFFFAOYSA-N
MW660.72 g/mol
LogP7.79
Rot. Bonds13

About [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate

[4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate (PubChem CID 138517299) has the molecular formula C40H36O9 and a molecular weight of 660.72 g/mol. Its IUPAC name is [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate
PubChem CID138517299
Molecular FormulaC40H36O9
Molecular Weight660.72 g/mol
Exact Mass660.24
IUPAC Name[4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(OC)(OC)C(=O)c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)cc1
InChIInChI=1S/C40H36O9/c1-24(2)37(42)47-33-20-18-32(19-21-33)40(45-7,46-8)36(41)30-15-13-28(14-16-30)27-9-11-29(12-10-27)31-17-22-34(48-38(43)25(3)4)35(23-31)49-39(44)26(5)6/h9-23H,1,3,5H2,2,4,6-8H3
InChIKeyQCFMUYAKBUDOCG-UHFFFAOYSA-N
XLogP7.79
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[2-methoxy-2-[4-(2-methylprop-2-enoyloxy)phenyl]propanoyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 159160095
[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 118198272
[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
CID 118907630
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
CID 148983467
[4-(2-methoxy-1-oxo-1-phenylpropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 100944603
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[2-(4-methoxyphenyl)-5-(4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 134244888

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate (CID 138517299) is [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(OC)(OC)C(=O)c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is QCFMUYAKBUDOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O9/c1-24(2)37(42)47-33-20-18-32(19-21-33)40(45-7,46-8)36(41)30-15-13-28(14-16-30)27-9-11-29(12-10-27)31-17-22-34(48-38(43)25(3)4)35(23-31)49-39(44)26(5)6/h9-23H,1,3,5H2,2,4,6-8H3.
What are the key properties of [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate?
[4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 660.72 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-1,1-dimethoxy-2-oxoethyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138517299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).