4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid

C16H12ClNO3 — CID 745490

IUPAC4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClNO3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18-15(19)9-10-16(20)21/h1-10H,(H,18,19)(H,20,21)
InChIKeyFAMYRYSORHZEHS-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.59
Rot. Bonds4

About 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid

4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 745490) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
PubChem CID745490
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClNO3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18-15(19)9-10-16(20)21/h1-10H,(H,18,19)(H,20,21)
InChIKeyFAMYRYSORHZEHS-UHFFFAOYSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10948254
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 25251032
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 1111396
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid (CID 745490) is 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is FAMYRYSORHZEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18-15(19)9-10-16(20)21/h1-10H,(H,18,19)(H,20,21).
What are the key properties of 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid?
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 745490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).