[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate

C30H20O4 — CID 4022187

IUPAC[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C30H20O4/c31-29(18-13-21-7-3-1-4-8-21)33-25-16-17-26-27(20-25)34-28(30(26)32)19-22-11-14-24(15-12-22)23-9-5-2-6-10-23/h1-20H
InChIKeyXNCYFTINFGSUNZ-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.59
Rot. Bonds5

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

[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate (PubChem CID 4022187) has the molecular formula C30H20O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
PubChem CID4022187
Molecular FormulaC30H20O4
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C30H20O4/c31-29(18-13-21-7-3-1-4-8-21)33-25-16-17-26-27(20-25)34-28(30(26)32)19-22-11-14-24(15-12-22)23-9-5-2-6-10-23/h1-20H
InChIKeyXNCYFTINFGSUNZ-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4729584
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 3748068
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
CID 2015493
6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809
[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 18835991
(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
CID 5264966
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981
ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 3994261
ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 40654821

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The IUPAC name of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate (CID 4022187) is [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The InChIKey is XNCYFTINFGSUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O4/c31-29(18-13-21-7-3-1-4-8-21)33-25-16-17-26-27(20-25)34-28(30(26)32)19-22-11-14-24(15-12-22)23-9-5-2-6-10-23/h1-20H.
What are the key properties of [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate has a molecular weight of 444.49 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4022187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).