[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate

C30H24O5 — CID 6125226

IUPAC[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C30H24O5/c1-33-27-11-7-6-10-25(27)30(32)35-28-19-13-21(20-29(28)34-2)12-18-26(31)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20H,1-2H3/b18-12+
InChIKeyQBGZQWNYSNDERC-LDADJPATSA-N
MW464.52 g/mol
LogP6.49
Rot. Bonds8

About [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate

[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate (PubChem CID 6125226) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
PubChem CID6125226
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C30H24O5/c1-33-27-11-7-6-10-25(27)30(32)35-28-19-13-21(20-29(28)34-2)12-18-26(31)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20H,1-2H3/b18-12+
InChIKeyQBGZQWNYSNDERC-LDADJPATSA-N
XLogP6.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125464
(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] 2,6-dimethoxybenzoate
CID 6124819
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[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] 2-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate (CID 6125226) is [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate is COc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate?
The InChIKey is QBGZQWNYSNDERC-LDADJPATSA-N. The full InChI is InChI=1S/C30H24O5/c1-33-27-11-7-6-10-25(27)30(32)35-28-19-13-21(20-29(28)34-2)12-18-26(31)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20H,1-2H3/b18-12+.
What are the key properties of [2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate?
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate has a molecular weight of 464.52 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-methoxybenzoate is sourced from PubChem (CID 6125226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).