[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate

C29H20O5 — CID 2015493

IUPAC[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C29H20O5/c1-32-25-10-6-5-9-24(25)29(31)33-22-15-16-23-26(18-22)34-27(28(23)30)17-19-11-13-21(14-12-19)20-7-3-2-4-8-20/h2-18H,1H3/b27-17-
InChIKeyONAMQZRPEUGFAU-PKAZHMFMSA-N
MW448.47 g/mol
LogP6.20
Rot. Bonds5

About [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate

[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate (PubChem CID 2015493) has the molecular formula C29H20O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
PubChem CID2015493
Molecular FormulaC29H20O5
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C29H20O5/c1-32-25-10-6-5-9-24(25)29(31)33-22-15-16-23-26(18-22)34-27(28(23)30)17-19-11-13-21(14-12-19)20-7-3-2-4-8-20/h2-18H,1H3/b27-17-
InChIKeyONAMQZRPEUGFAU-PKAZHMFMSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 56.20
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

[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
CID 2009403
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4022187
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3940999
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3430286

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate?
The IUPAC name of [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate (CID 2015493) is [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate.
What is the SMILES notation for [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate?
The canonical SMILES for [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate?
The InChIKey is ONAMQZRPEUGFAU-PKAZHMFMSA-N. The full InChI is InChI=1S/C29H20O5/c1-32-25-10-6-5-9-24(25)29(31)33-22-15-16-23-26(18-22)34-27(28(23)30)17-19-11-13-21(14-12-19)20-7-3-2-4-8-20/h2-18H,1H3/b27-17-.
What are the key properties of [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate?
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate has a molecular weight of 448.47 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate is sourced from PubChem (CID 2015493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).