(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one

C22H19BrN2O4 — CID 26748265

IUPAC(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19BrN2O4/c1-29-20-12-4-15(5-13-20)21(14-22(26)16-2-6-17(23)7-3-16)24-18-8-10-19(11-9-18)25(27)28/h2-13,21,24H,14H2,1H3/t21-/m1/s1
InChIKeyOCFDVZNLMFCRQN-OAQYLSRUSA-N
MW455.31 g/mol
LogP5.79
Rot. Bonds8

About (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one

(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 26748265) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID26748265
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19BrN2O4/c1-29-20-12-4-15(5-13-20)21(14-22(26)16-2-6-17(23)7-3-16)24-18-8-10-19(11-9-18)25(27)28/h2-13,21,24H,14H2,1H3/t21-/m1/s1
InChIKeyOCFDVZNLMFCRQN-OAQYLSRUSA-N
XLogP5.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one (CID 26748265) is (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is COc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is OCFDVZNLMFCRQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-29-20-12-4-15(5-13-20)21(14-22(26)16-2-6-17(23)7-3-16)24-18-8-10-19(11-9-18)25(27)28/h2-13,21,24H,14H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one?
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 455.31 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 26748265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).