1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one

C25H26ClNO — CID 132591664

IUPAC1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCc1ccc(NC(CC(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H26ClNO/c1-17(2)19-6-8-20(9-7-19)24(27-23-14-4-18(3)5-15-23)16-25(28)21-10-12-22(26)13-11-21/h4-15,17,24,27H,16H2,1-3H3
InChIKeyRBKCBSMGKOYIRX-UHFFFAOYSA-N
MW391.94 g/mol
LogP7.20
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one

1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 132591664) has the molecular formula C25H26ClNO and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID132591664
Molecular FormulaC25H26ClNO
Molecular Weight391.94 g/mol
Exact Mass391.17
IUPAC Name1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCc1ccc(NC(CC(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H26ClNO/c1-17(2)19-6-8-20(9-7-19)24(27-23-14-4-18(3)5-15-23)16-25(28)21-10-12-22(26)13-11-21/h4-15,17,24,27H,16H2,1-3H3
InChIKeyRBKCBSMGKOYIRX-UHFFFAOYSA-N
XLogP7.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.94
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
1,3-diphenyl-3-(4-propan-2-ylanilino)propan-1-one
CID 154717560
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
CID 17138848

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one (CID 132591664) is 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one is Cc1ccc(NC(CC(=O)c2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is RBKCBSMGKOYIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO/c1-17(2)19-6-8-20(9-7-19)24(27-23-14-4-18(3)5-15-23)16-25(28)21-10-12-22(26)13-11-21/h4-15,17,24,27H,16H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one?
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 391.94 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 132591664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).