1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate

C31H32O4 — CID 22898031

IUPAC1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
SMILESC=CCc1cc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OC)c3)c(CC=C)c2)ccc1C
InChIInChI=1S/C31H32O4/c1-7-10-22-19-26(15-14-21(22)3)31(4,5)27-16-17-28(23(20-27)11-8-2)35-30(33)25-13-9-12-24(18-25)29(32)34-6/h7-9,12-20H,1-2,10-11H2,3-6H3
InChIKeyXSSZHYMGQCWRPA-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.78
Rot. Bonds9

About 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate

1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate (PubChem CID 22898031) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
PubChem CID22898031
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
SMILESC=CCc1cc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OC)c3)c(CC=C)c2)ccc1C
InChIInChI=1S/C31H32O4/c1-7-10-22-19-26(15-14-21(22)3)31(4,5)27-16-17-28(23(20-27)11-8-2)35-30(33)25-13-9-12-24(18-25)29(32)34-6/h7-9,12-20H,1-2,10-11H2,3-6H3
InChIKeyXSSZHYMGQCWRPA-UHFFFAOYSA-N
XLogP6.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898035
1-(2-methoxyethoxy)-4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 144907753
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 19042683
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
CID 89190501
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
CID 139984801
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate (CID 22898031) is 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate is C=CCc1cc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OC)c3)c(CC=C)c2)ccc1C.
What is the InChIKey of 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is XSSZHYMGQCWRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4/c1-7-10-22-19-26(15-14-21(22)3)31(4,5)27-16-17-28(23(20-27)11-8-2)35-30(33)25-13-9-12-24(18-25)29(32)34-6/h7-9,12-20H,1-2,10-11H2,3-6H3.
What are the key properties of 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 468.59 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 22898031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).