3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one

C22H18Cl2N2O4 — CID 132592354

IUPAC3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-30-18-8-5-14(6-9-18)22(27)13-21(15-7-10-19(23)20(24)11-15)25-16-3-2-4-17(12-16)26(28)29/h2-12,21,25H,13H2,1H3
InChIKeyHJNHZTZXLOQNLV-UHFFFAOYSA-N
MW445.30 g/mol
LogP6.34
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one

3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one (PubChem CID 132592354) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
PubChem CID132592354
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-30-18-8-5-14(6-9-18)22(27)13-21(15-7-10-19(23)20(24)11-15)25-16-3-2-4-17(12-16)26(28)29/h2-12,21,25H,13H2,1H3
InChIKeyHJNHZTZXLOQNLV-UHFFFAOYSA-N
XLogP6.34
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 56.34
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

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-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 132592182
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
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one (CID 132592354) is 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one is COc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one?
The InChIKey is HJNHZTZXLOQNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-30-18-8-5-14(6-9-18)22(27)13-21(15-7-10-19(23)20(24)11-15)25-16-3-2-4-17(12-16)26(28)29/h2-12,21,25H,13H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one?
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one has a molecular weight of 445.30 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one is sourced from PubChem (CID 132592354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).