3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one

C23H22ClNO3 — CID 132592112

IUPAC3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H22ClNO3/c1-27-22-12-11-17(13-23(22)28-2)20(25-19-10-6-9-18(24)14-19)15-21(26)16-7-4-3-5-8-16/h3-14,20,25H,15H2,1-2H3
InChIKeyXQBXIHDSAAWUAR-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.78
Rot. Bonds8

About 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one

3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one (PubChem CID 132592112) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
PubChem CID132592112
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H22ClNO3/c1-27-22-12-11-17(13-23(22)28-2)20(25-19-10-6-9-18(24)14-19)15-21(26)16-7-4-3-5-8-16/h3-14,20,25H,15H2,1-2H3
InChIKeyXQBXIHDSAAWUAR-UHFFFAOYSA-N
XLogP5.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655
3-(3-chloroanilino)-3-(3,4-dichlorophenyl)-1-phenylpropan-1-one
CID 132592115
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
CID 132592060
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
4-(3-chloroanilino)-4-phenylbutan-2-one
CID 102258226
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one (CID 132592112) is 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one?
The InChIKey is XQBXIHDSAAWUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-27-22-12-11-17(13-23(22)28-2)20(25-19-10-6-9-18(24)14-19)15-21(26)16-7-4-3-5-8-16/h3-14,20,25H,15H2,1-2H3.
What are the key properties of 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one?
3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one has a molecular weight of 395.89 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 132592112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).