1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione

C25H20O4 — CID 12689147

IUPAC1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione
SMILESCOc1cc2c(-c3ccccc3)c(-c3ccccc3)oc2cc1C(=O)CC(C)=O
InChIInChI=1S/C25H20O4/c1-16(26)13-21(27)19-14-23-20(15-22(19)28-2)24(17-9-5-3-6-10-17)25(29-23)18-11-7-4-8-12-18/h3-12,14-15H,13H2,1-2H3
InChIKeyFCEJAGDAFVOTBU-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.94
Rot. Bonds6

About 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione

1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione (PubChem CID 12689147) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione
PubChem CID12689147
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione
SMILESCOc1cc2c(-c3ccccc3)c(-c3ccccc3)oc2cc1C(=O)CC(C)=O
InChIInChI=1S/C25H20O4/c1-16(26)13-21(27)19-14-23-20(15-22(19)28-2)24(17-9-5-3-6-10-17)25(29-23)18-11-7-4-8-12-18/h3-12,14-15H,13H2,1-2H3
InChIKeyFCEJAGDAFVOTBU-UHFFFAOYSA-N
XLogP5.94
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3-phenyl-1-benzofuran
CID 11428312
3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
CID 11718442
N-[(Z)-1-(6-methoxy-2,3-diphenyl-1-benzofuran-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
CID 12864632
2,3-diphenyl-1-benzofuran;2-hydroxyacetic acid
CID 70599531
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171
4-[2-(4-methoxyphenyl)-3,5-diphenylfuro[3,2-f][1]benzofuran-6-yl]benzonitrile
CID 10391863
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867228
methyl 2-(5-chloro-3-phenyl-1-benzofuran-2-yl)acetate
CID 139660117
2-phenyl-5-phenylmethoxy-3-(3,4,5-trimethoxyphenyl)-1-benzofuran
CID 102296681
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione?
The IUPAC name of 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione (CID 12689147) is 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione.
What is the SMILES notation for 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione?
The canonical SMILES for 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione is COc1cc2c(-c3ccccc3)c(-c3ccccc3)oc2cc1C(=O)CC(C)=O.
What is the InChIKey of 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione?
The InChIKey is FCEJAGDAFVOTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4/c1-16(26)13-21(27)19-14-23-20(15-22(19)28-2)24(17-9-5-3-6-10-17)25(29-23)18-11-7-4-8-12-18/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione?
1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione has a molecular weight of 384.43 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,3-diphenyl-1-benzofuran-6-yl)butane-1,3-dione is sourced from PubChem (CID 12689147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).