2-(3-oxo-1-phenylbutyl)indene-1,3-dione

C19H16O3 — CID 519483

IUPAC2-(3-oxo-1-phenylbutyl)indene-1,3-dione
SMILESCC(=O)CC(c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16O3/c1-12(20)11-16(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-15(14)19(17)22/h2-10,16-17H,11H2,1H3
InChIKeyKJULKZCUOFDKHU-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.44
Rot. Bonds4

About 2-(3-oxo-1-phenylbutyl)indene-1,3-dione

2-(3-oxo-1-phenylbutyl)indene-1,3-dione (PubChem CID 519483) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(3-oxo-1-phenylbutyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-oxo-1-phenylbutyl)indene-1,3-dione
PubChem CID519483
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name2-(3-oxo-1-phenylbutyl)indene-1,3-dione
SMILESCC(=O)CC(c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16O3/c1-12(20)11-16(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-15(14)19(17)22/h2-10,16-17H,11H2,1H3
InChIKeyKJULKZCUOFDKHU-UHFFFAOYSA-N
XLogP3.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346
(4R)-4-(9H-fluoren-9-yl)-4-phenylbutan-2-one
CID 7385778
2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione
CID 793748
2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
CID 126963599
2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid
CID 91357729
10-[(1S)-3-oxo-1-phenylpentyl]-10H-anthracen-9-one
CID 46862210
4-cyclopent-2-en-1-yl-4-phenylbutan-2-one
CID 24977181
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
CID 135055457
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691
4-phenyl-4-phosphanylbutan-2-one
CID 175348302

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1-phenylbutyl)indene-1,3-dione?
The IUPAC name of 2-(3-oxo-1-phenylbutyl)indene-1,3-dione (CID 519483) is 2-(3-oxo-1-phenylbutyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-oxo-1-phenylbutyl)indene-1,3-dione?
The canonical SMILES for 2-(3-oxo-1-phenylbutyl)indene-1,3-dione is CC(=O)CC(c1ccccc1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-oxo-1-phenylbutyl)indene-1,3-dione?
The InChIKey is KJULKZCUOFDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-12(20)11-16(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-15(14)19(17)22/h2-10,16-17H,11H2,1H3.
What are the key properties of 2-(3-oxo-1-phenylbutyl)indene-1,3-dione?
2-(3-oxo-1-phenylbutyl)indene-1,3-dione has a molecular weight of 292.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1-phenylbutyl)indene-1,3-dione is sourced from PubChem (CID 519483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).