[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate

C30H22O6 — CID 6125464

IUPAC[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H22O6/c1-33-28-17-20(7-14-25(31)23-11-9-22(10-12-23)21-5-3-2-4-6-21)8-15-27(28)36-30(32)24-13-16-26-29(18-24)35-19-34-26/h2-18H,19H2,1H3/b14-7+
InChIKeyIKJKSMUXRXRPLT-VGOFMYFVSA-N
MW478.50 g/mol
LogP6.21
Rot. Bonds7

About [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6125464) has the molecular formula C30H22O6 and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID6125464
Molecular FormulaC30H22O6
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H22O6/c1-33-28-17-20(7-14-25(31)23-11-9-22(10-12-23)21-5-3-2-4-6-21)8-15-27(28)36-30(32)24-13-16-26-29(18-24)35-19-34-26/h2-18H,19H2,1H3/b14-7+
InChIKeyIKJKSMUXRXRPLT-VGOFMYFVSA-N
XLogP6.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 6266711
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 3543580
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 6125464) is [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is IKJKSMUXRXRPLT-VGOFMYFVSA-N. The full InChI is InChI=1S/C30H22O6/c1-33-28-17-20(7-14-25(31)23-11-9-22(10-12-23)21-5-3-2-4-6-21)8-15-27(28)36-30(32)24-13-16-26-29(18-24)35-19-34-26/h2-18H,19H2,1H3/b14-7+.
What are the key properties of [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6125464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).