(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one

C21H17ClN2O3 — CID 2222825

IUPAC(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
SMILESO=C(C[C@@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN2O3/c22-17-11-9-15(10-12-17)20(14-21(25)16-5-2-1-3-6-16)23-18-7-4-8-19(13-18)24(26)27/h1-13,20,23H,14H2/t20-/m1/s1
InChIKeyXMBSENIGKOWDQL-HXUWFJFHSA-N
MW380.83 g/mol
LogP5.67
Rot. Bonds7

About (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one

(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one (PubChem CID 2222825) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
PubChem CID2222825
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
SMILESO=C(C[C@@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN2O3/c22-17-11-9-15(10-12-17)20(14-21(25)16-5-2-1-3-6-16)23-18-7-4-8-19(13-18)24(26)27/h1-13,20,23H,14H2/t20-/m1/s1
InChIKeyXMBSENIGKOWDQL-HXUWFJFHSA-N
XLogP5.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 5163031
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
CID 6920439
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one (CID 2222825) is (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one is O=C(C[C@@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
The InChIKey is XMBSENIGKOWDQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-17-11-9-15(10-12-17)20(14-21(25)16-5-2-1-3-6-16)23-18-7-4-8-19(13-18)24(26)27/h1-13,20,23H,14H2/t20-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one?
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one has a molecular weight of 380.83 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one is sourced from PubChem (CID 2222825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).