3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one

C17H16ClNO2 — CID 799198

IUPAC3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(C)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO2/c1-12(19-15-7-5-14(18)6-8-15)11-17(20)13-3-9-16(21-2)10-4-13/h3-11,19H,1-2H3
InChIKeyAGWDPIITKBGWBG-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.55
Rot. Bonds5

About 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one

3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 799198) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
PubChem CID799198
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(C)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO2/c1-12(19-15-7-5-14(18)6-8-15)11-17(20)13-3-9-16(21-2)10-4-13/h3-11,19H,1-2H3
InChIKeyAGWDPIITKBGWBG-UHFFFAOYSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 2178998
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
CID 799459
(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one
CID 6389116
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one (CID 799198) is 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(=O)C=C(C)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is AGWDPIITKBGWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12(19-15-7-5-14(18)6-8-15)11-17(20)13-3-9-16(21-2)10-4-13/h3-11,19H,1-2H3.
What are the key properties of 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 301.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 799198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).