1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid

C25H23ClN2O9 — CID 46244525

IUPAC1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Cl)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H17ClN2O3.C4H6O6/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27;5-1(3(7)8)2(6)4(9)10/h1-13,20,23H,14H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyOBMPBWKGJMOMQE-UHFFFAOYSA-N
MW530.92 g/mol
LogP3.55
Rot. Bonds10

About 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid (PubChem CID 46244525) has the molecular formula C25H23ClN2O9 and a molecular weight of 530.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
PubChem CID46244525
Molecular FormulaC25H23ClN2O9
Molecular Weight530.92 g/mol
Exact Mass530.11
IUPAC Name1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Cl)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H17ClN2O3.C4H6O6/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27;5-1(3(7)8)2(6)4(9)10/h1-13,20,23H,14H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyOBMPBWKGJMOMQE-UHFFFAOYSA-N
XLogP3.55
TPSA187.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.92
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
CID 24865345
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid (CID 46244525) is 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(Cl)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid?
The InChIKey is OBMPBWKGJMOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3.C4H6O6/c22-17-8-6-16(7-9-17)21(25)14-20(15-4-2-1-3-5-15)23-18-10-12-19(13-11-18)24(26)27;5-1(3(7)8)2(6)4(9)10/h1-13,20,23H,14H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid?
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid has a molecular weight of 530.92 g/mol, XLogP of 3.55, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 46244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).