2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione

C18H14O4 — CID 10756184

IUPAC2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C18H14O4/c1-11(19)15(16(20)12-7-3-2-4-8-12)17-13-9-5-6-10-14(13)18(21)22-17/h2-10,15,17H,1H3
InChIKeyQVVIIOBONARTOK-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.99
Rot. Bonds4

About 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione

2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione (PubChem CID 10756184) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
PubChem CID10756184
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C18H14O4/c1-11(19)15(16(20)12-7-3-2-4-8-12)17-13-9-5-6-10-14(13)18(21)22-17/h2-10,15,17H,1H3
InChIKeyQVVIIOBONARTOK-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.99
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

(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
N-[(1R)-2-hydrazinyl-2-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethyl]benzamide
CID 7101679
(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98390390
(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388755
ethyl 4,4-dimethyl-3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)pentanoate
CID 132594570
(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 98394137
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
CID 86305943
2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one
CID 158971370
(E,3S)-N-(4-acetylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
CID 98394917

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione?
The IUPAC name of 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione (CID 10756184) is 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione is CC(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21.
What is the InChIKey of 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione?
The InChIKey is QVVIIOBONARTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-11(19)15(16(20)12-7-3-2-4-8-12)17-13-9-5-6-10-14(13)18(21)22-17/h2-10,15,17H,1H3.
What are the key properties of 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione?
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione has a molecular weight of 294.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione is sourced from PubChem (CID 10756184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).