(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid

C19H14ClNO4 — CID 10948254

IUPAC(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClNO4/c20-15-6-1-13(2-7-15)3-10-17(22)14-4-8-16(9-5-14)21-18(23)11-12-19(24)25/h1-12H,(H,21,23)(H,24,25)/b10-3+,12-11-
InChIKeyPCFLDIGLTSWJQK-LCSHAUPGSA-N
MW355.78 g/mol
LogP3.82
Rot. Bonds6

About (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 10948254) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
PubChem CID10948254
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClNO4/c20-15-6-1-13(2-7-15)3-10-17(22)14-4-8-16(9-5-14)21-18(23)11-12-19(24)25/h1-12H,(H,21,23)(H,24,25)/b10-3+,12-11-
InChIKeyPCFLDIGLTSWJQK-LCSHAUPGSA-N
XLogP3.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
CID 11099271
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10981804
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea
CID 16734964
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
3-(4-chlorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 892966

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid (CID 10948254) is (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is PCFLDIGLTSWJQK-LCSHAUPGSA-N. The full InChI is InChI=1S/C19H14ClNO4/c20-15-6-1-13(2-7-15)3-10-17(22)14-4-8-16(9-5-14)21-18(23)11-12-19(24)25/h1-12H,(H,21,23)(H,24,25)/b10-3+,12-11-.
What are the key properties of (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 355.78 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 10948254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).