2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione

C21H16ClNO2 — CID 123487664

IUPAC2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Nc1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-17-12-7-13-18(14-17)23-19(20(24)15-8-3-1-4-9-15)21(25)16-10-5-2-6-11-16/h1-14,19,23H
InChIKeyCJBGPCWEZCJJQP-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.89
Rot. Bonds6

About 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione

2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione (PubChem CID 123487664) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione
PubChem CID123487664
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Nc1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-17-12-7-13-18(14-17)23-19(20(24)15-8-3-1-4-9-15)21(25)16-10-5-2-6-11-16/h1-14,19,23H
InChIKeyCJBGPCWEZCJJQP-UHFFFAOYSA-N
XLogP4.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984730
N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide
CID 985155
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017
N-[3-(3-chloroanilino)-3-phenylpropyl]benzamide
CID 20504940
3-(3-chloroanilino)-3-(3,4-dichlorophenyl)-1-phenylpropan-1-one
CID 132592115
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
4-(3-chloroanilino)-4-phenylbutan-2-one
CID 102258226
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
(2Z)-2-[(3-chlorophenyl)hydrazinylidene]-1,2-diphenylethanone
CID 6172850
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
(2R)-2-(3-chloroanilino)propanamide;hydrochloride
CID 164755970
benzoic acid;3-chlorobenzoic acid
CID 162034638

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione (CID 123487664) is 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(Nc1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione?
The InChIKey is CJBGPCWEZCJJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-17-12-7-13-18(14-17)23-19(20(24)15-8-3-1-4-9-15)21(25)16-10-5-2-6-11-16/h1-14,19,23H.
What are the key properties of 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione?
2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione has a molecular weight of 349.82 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 123487664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).