[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

C31H22O5 — CID 6125391

IUPAC[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)c2c1
InChIInChI=1S/C31H22O5/c1-34-25-17-19-28-26(20-25)29(30(36-28)23-10-6-3-7-11-23)31(33)35-24-15-12-21(13-16-24)14-18-27(32)22-8-4-2-5-9-22/h2-20H,1H3/b18-14+
InChIKeyXNDITFOMYCRNBZ-NBVRZTHBSA-N
MW474.51 g/mol
LogP7.22
Rot. Bonds7

About [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6125391) has the molecular formula C31H22O5 and a molecular weight of 474.51 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID6125391
Molecular FormulaC31H22O5
Molecular Weight474.51 g/mol
Exact Mass474.15
IUPAC Name[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)c2c1
InChIInChI=1S/C31H22O5/c1-34-25-17-19-28-26(20-25)29(30(36-28)23-10-6-3-7-11-23)31(33)35-24-15-12-21(13-16-24)14-18-27(32)22-8-4-2-5-9-22/h2-20H,1H3/b18-14+
InChIKeyXNDITFOMYCRNBZ-NBVRZTHBSA-N
XLogP7.22
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 57.22
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

[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125939
[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126185
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125712
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125879
[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126130
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126317
[2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126069
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3501822
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126309
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 3392861
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6125391) is [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)c2c1.
What is the InChIKey of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is XNDITFOMYCRNBZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C31H22O5/c1-34-25-17-19-28-26(20-25)29(30(36-28)23-10-6-3-7-11-23)31(33)35-24-15-12-21(13-16-24)14-18-27(32)22-8-4-2-5-9-22/h2-20H,1H3/b18-14+.
What are the key properties of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6125391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).