2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione

C19H15BrO3 — CID 30619127

IUPAC2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
SMILESCC(=O)C[C@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15BrO3/c1-12(21)11-16(13-7-3-2-4-8-13)19(20)17(22)14-9-5-6-10-15(14)18(19)23/h2-10,16H,11H2,1H3/t16-/m1/s1
InChIKeyZIPQVCOBTBIFIP-MRXNPFEDSA-N
MW371.23 g/mol
LogP3.96
Rot. Bonds4

About 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione

2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione (PubChem CID 30619127) has the molecular formula C19H15BrO3 and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione.

Molecular Properties

Compound Name2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
PubChem CID30619127
Molecular FormulaC19H15BrO3
Molecular Weight371.23 g/mol
Exact Mass370.02
IUPAC Name2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
SMILESCC(=O)C[C@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15BrO3/c1-12(21)11-16(13-7-3-2-4-8-13)19(20)17(22)14-9-5-6-10-15(14)18(19)23/h2-10,16H,11H2,1H3/t16-/m1/s1
InChIKeyZIPQVCOBTBIFIP-MRXNPFEDSA-N
XLogP3.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.96
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346
2-(3-oxo-1-phenylbutyl)indene-1,3-dione
CID 519483
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione
CID 4626019
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
1,2-diphenylpentane-1,4-dione
CID 13184730
4-(1-nitrocyclohexyl)-4-phenylbutan-2-one
CID 71361519
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
(4R)-4-(9H-fluoren-9-yl)-4-phenylbutan-2-one
CID 7385778
2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione
CID 3807102

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione?
The IUPAC name of 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione (CID 30619127) is 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione.
What is the SMILES notation for 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione?
The canonical SMILES for 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione is CC(=O)C[C@H](c1ccccc1)C1(Br)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione?
The InChIKey is ZIPQVCOBTBIFIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15BrO3/c1-12(21)11-16(13-7-3-2-4-8-13)19(20)17(22)14-9-5-6-10-15(14)18(19)23/h2-10,16H,11H2,1H3/t16-/m1/s1.
What are the key properties of 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione?
2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione has a molecular weight of 371.23 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione is sourced from PubChem (CID 30619127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).