1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one

C24H23BrN2O3 — CID 132592484

IUPAC1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23BrN2O3/c1-16(2)17-6-8-18(9-7-17)23(15-24(28)19-10-12-20(25)13-11-19)26-21-4-3-5-22(14-21)27(29)30/h3-14,16,23,26H,15H2,1-2H3
InChIKeyLWIKXJXSISGVFM-UHFFFAOYSA-N
MW467.36 g/mol
LogP6.91
Rot. Bonds8

About 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one

1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 132592484) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID132592484
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23BrN2O3/c1-16(2)17-6-8-18(9-7-17)23(15-24(28)19-10-12-20(25)13-11-19)26-21-4-3-5-22(14-21)27(29)30/h3-14,16,23,26H,15H2,1-2H3
InChIKeyLWIKXJXSISGVFM-UHFFFAOYSA-N
XLogP6.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 56.91
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-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
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
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204466
1-(3,4-dimethoxyphenyl)-3-(3-methylanilino)-3-(4-nitrophenyl)propan-1-one
CID 132592335

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one (CID 132592484) is 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one is CC(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is LWIKXJXSISGVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-16(2)17-6-8-18(9-7-17)23(15-24(28)19-10-12-20(25)13-11-19)26-21-4-3-5-22(14-21)27(29)30/h3-14,16,23,26H,15H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 467.36 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 132592484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).