3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one

C27H30ClNO — CID 17138848

IUPAC3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)CC(Nc2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H30ClNO/c1-5-19-6-8-21(9-7-19)26(30)18-25(29-24-16-14-23(28)15-17-24)20-10-12-22(13-11-20)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3
InChIKeyNWMYXPKKGDXURB-UHFFFAOYSA-N
MW420.00 g/mol
LogP7.63
Rot. Bonds7

About 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one

3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one (PubChem CID 17138848) has the molecular formula C27H30ClNO and a molecular weight of 420.00 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
PubChem CID17138848
Molecular FormulaC27H30ClNO
Molecular Weight420.00 g/mol
Exact Mass419.20
IUPAC Name3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)CC(Nc2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H30ClNO/c1-5-19-6-8-21(9-7-19)26(30)18-25(29-24-16-14-23(28)15-17-24)20-10-12-22(13-11-20)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3
InChIKeyNWMYXPKKGDXURB-UHFFFAOYSA-N
XLogP7.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.00
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
CID 5303831
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one
CID 5302265
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 17138882
(3R)-1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-3-(4-ethylphenyl)propan-1-one
CID 40823339
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
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-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one (CID 17138848) is 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one is CCc1ccc(C(=O)CC(Nc2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one?
The InChIKey is NWMYXPKKGDXURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO/c1-5-19-6-8-21(9-7-19)26(30)18-25(29-24-16-14-23(28)15-17-24)20-10-12-22(13-11-20)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one?
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one has a molecular weight of 420.00 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 17138848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).