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

C29H28O4 — CID 22898035

IUPAC1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
SMILESC=CCc1cc(Cc2ccc(OC(=O)c3cccc(C(=O)OC)c3)c(CC=C)c2)ccc1C
InChIInChI=1S/C29H28O4/c1-5-8-23-17-21(13-12-20(23)3)16-22-14-15-27(24(18-22)9-6-2)33-29(31)26-11-7-10-25(19-26)28(30)32-4/h5-7,10-15,17-19H,1-2,8-9,16H2,3-4H3
InChIKeyRXFYGNCPEMKKBY-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.05
Rot. Bonds9

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

1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate (PubChem CID 22898035) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
PubChem CID22898035
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
SMILESC=CCc1cc(Cc2ccc(OC(=O)c3cccc(C(=O)OC)c3)c(CC=C)c2)ccc1C
InChIInChI=1S/C29H28O4/c1-5-8-23-17-21(13-12-20(23)3)16-22-14-15-27(24(18-22)9-6-2)33-29(31)26-11-7-10-25(19-26)28(30)32-4/h5-7,10-15,17-19H,1-2,8-9,16H2,3-4H3
InChIKeyRXFYGNCPEMKKBY-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.05
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-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898031
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
1-O-[4-[[4-butan-2-yl-3-[(Z)-but-2-enyl]phenyl]methyl]-2-prop-2-enylphenyl] 3-O-(2-methylbutan-2-yl) benzene-1,3-dicarboxylate
CID 89190455
1-(4-methyl-3-prop-2-enylphenyl)ethanone
CID 143718324
3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
CID 135233265
N-[2,4-bis(prop-2-enyl)phenoxy]acetamide
CID 141350333
methyl 3-acetylbenzoate
CID 15094405

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate (CID 22898035) is 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate is C=CCc1cc(Cc2ccc(OC(=O)c3cccc(C(=O)OC)c3)c(CC=C)c2)ccc1C.
What is the InChIKey of 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is RXFYGNCPEMKKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-5-8-23-17-21(13-12-20(23)3)16-22-14-15-27(24(18-22)9-6-2)33-29(31)26-11-7-10-25(19-26)28(30)32-4/h5-7,10-15,17-19H,1-2,8-9,16H2,3-4H3.
What are the key properties of 1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate?
1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 440.54 g/mol, XLogP of 6.05, 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-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 22898035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).