(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

C17H13ClNO4- — CID 2178998

IUPAC(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C=C(\Nc2ccc(Cl)cc2)C(=O)[O-])cc1
InChIInChI=1S/C17H14ClNO4/c1-23-14-8-2-11(3-9-14)16(20)10-15(17(21)22)19-13-6-4-12(18)5-7-13/h2-10,19H,1H3,(H,21,22)/p-1/b15-10-
InChIKeyASLTVGASBXPETI-GDNBJRDFSA-M
MW330.75 g/mol
LogP2.28
Rot. Bonds6

About (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 2178998) has the molecular formula C17H13ClNO4- and a molecular weight of 330.75 g/mol. Its IUPAC name is (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID2178998
Molecular FormulaC17H13ClNO4-
Molecular Weight330.75 g/mol
Exact Mass330.05
IUPAC Name(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C=C(\Nc2ccc(Cl)cc2)C(=O)[O-])cc1
InChIInChI=1S/C17H14ClNO4/c1-23-14-8-2-11(3-9-14)16(20)10-15(17(21)22)19-13-6-4-12(18)5-7-13/h2-10,19H,1H3,(H,21,22)/p-1/b15-10-
InChIKeyASLTVGASBXPETI-GDNBJRDFSA-M
XLogP2.28
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
CID 799459
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 2178998) is (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=O)/C=C(\Nc2ccc(Cl)cc2)C(=O)[O-])cc1.
What is the InChIKey of (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is ASLTVGASBXPETI-GDNBJRDFSA-M. The full InChI is InChI=1S/C17H14ClNO4/c1-23-14-8-2-11(3-9-14)16(20)10-15(17(21)22)19-13-6-4-12(18)5-7-13/h2-10,19H,1H3,(H,21,22)/p-1/b15-10-.
What are the key properties of (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 330.75 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 2178998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).