3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one

C17H16ClNO — CID 2267081

IUPAC3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one
SMILESC=C(CC(=O)c1ccccc1)Nc1cc(C)ccc1Cl
InChIInChI=1S/C17H16ClNO/c1-12-8-9-15(18)16(10-12)19-13(2)11-17(20)14-6-4-3-5-7-14/h3-10,19H,2,11H2,1H3
InChIKeyGUFXAZKWINMROY-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.85
Rot. Bonds5

About 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one

3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one (PubChem CID 2267081) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one
PubChem CID2267081
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one
SMILESC=C(CC(=O)c1ccccc1)Nc1cc(C)ccc1Cl
InChIInChI=1S/C17H16ClNO/c1-12-8-9-15(18)16(10-12)19-13(2)11-17(20)14-6-4-3-5-7-14/h3-10,19H,2,11H2,1H3
InChIKeyGUFXAZKWINMROY-UHFFFAOYSA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
CID 2291357
3-(2-methylanilino)-1-(4-methylphenyl)but-3-en-1-one
CID 2291468
1-N,3-N-bis(2-chloro-5-methylphenyl)benzene-1,3-dicarboxamide
CID 4179240
3-(2-fluoroanilino)-1-phenylbut-3-en-1-one
CID 2267713
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
N-(2-chloro-5-methylphenyl)-2-methoxyacetamide
CID 103769395
N-(2-chloro-5-methylphenyl)-2-hydroxybenzamide
CID 103769569
N-(2-chloro-5-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119705341
2-(2-chloro-5-methylanilino)acetic acid
CID 103691548
N-(2-chloro-5-methylphenyl)-2,6-dihydroxybenzamide
CID 107689718
N-(2-chloro-5-methylphenyl)-3-hydrazinyl-3-oxopropanamide
CID 25239160
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one?
The IUPAC name of 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one (CID 2267081) is 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one.
What is the SMILES notation for 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one?
The canonical SMILES for 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one is C=C(CC(=O)c1ccccc1)Nc1cc(C)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one?
The InChIKey is GUFXAZKWINMROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12-8-9-15(18)16(10-12)19-13(2)11-17(20)14-6-4-3-5-7-14/h3-10,19H,2,11H2,1H3.
What are the key properties of 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one?
3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one has a molecular weight of 285.77 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one is sourced from PubChem (CID 2267081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).