1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one

C18H18ClNO2 — CID 799424

IUPAC1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
SMILESCCOc1ccc(NC(C)=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO2/c1-3-22-17-10-8-16(9-11-17)20-13(2)12-18(21)14-4-6-15(19)7-5-14/h4-12,20H,3H2,1-2H3
InChIKeyPQXBMWNSKIHTAJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.94
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one

1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one (PubChem CID 799424) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
PubChem CID799424
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
SMILESCCOc1ccc(NC(C)=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO2/c1-3-22-17-10-8-16(9-11-17)20-13(2)12-18(21)14-4-6-15(19)7-5-14/h4-12,20H,3H2,1-2H3
InChIKeyPQXBMWNSKIHTAJ-UHFFFAOYSA-N
XLogP4.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.94
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

3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920
1-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890719
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
4-[[2-(4-chloroanilino)acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26417233
3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
CID 23933863

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one (CID 799424) is 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one is CCOc1ccc(NC(C)=CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one?
The InChIKey is PQXBMWNSKIHTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-3-22-17-10-8-16(9-11-17)20-13(2)12-18(21)14-4-6-15(19)7-5-14/h4-12,20H,3H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one?
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one has a molecular weight of 315.80 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one is sourced from PubChem (CID 799424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).