4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione

C25H20ClNO3 — CID 10693298

IUPAC4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione
SMILESO=C1CC(C(CC(=O)c2ccccc2)c2ccc(Cl)cc2)C(=O)c2ccccc2N1
InChIInChI=1S/C25H20ClNO3/c26-18-12-10-16(11-13-18)20(14-23(28)17-6-2-1-3-7-17)21-15-24(29)27-22-9-5-4-8-19(22)25(21)30/h1-13,20-21H,14-15H2,(H,27,29)
InChIKeyRWBOMHSBSNKBLV-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.54
Rot. Bonds5

About 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione

4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione (PubChem CID 10693298) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione
PubChem CID10693298
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione
SMILESO=C1CC(C(CC(=O)c2ccccc2)c2ccc(Cl)cc2)C(=O)c2ccccc2N1
InChIInChI=1S/C25H20ClNO3/c26-18-12-10-16(11-13-18)20(14-23(28)17-6-2-1-3-7-17)21-15-24(29)27-22-9-5-4-8-19(22)25(21)30/h1-13,20-21H,14-15H2,(H,27,29)
InChIKeyRWBOMHSBSNKBLV-UHFFFAOYSA-N
XLogP5.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione with MolForge

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Related Compounds

7-(3-oxo-1,3-diphenylpropyl)-6,7-dihydro-4H-thieno[3,2-b]azepine-5,8-dione
CID 10834212
5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3834503
(2S)-2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671650
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 92717425
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24881173
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione?
The IUPAC name of 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione (CID 10693298) is 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione?
The canonical SMILES for 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione is O=C1CC(C(CC(=O)c2ccccc2)c2ccc(Cl)cc2)C(=O)c2ccccc2N1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione?
The InChIKey is RWBOMHSBSNKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c26-18-12-10-16(11-13-18)20(14-23(28)17-6-2-1-3-7-17)21-15-24(29)27-22-9-5-4-8-19(22)25(21)30/h1-13,20-21H,14-15H2,(H,27,29).
What are the key properties of 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione?
4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione has a molecular weight of 417.89 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 10693298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).