4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid

C13H13NO3 — CID 54218562

IUPAC4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
SMILESC=C(C)c1ccccc1NC(=O)C=CC(=O)O
InChIInChI=1S/C13H13NO3/c1-9(2)10-5-3-4-6-11(10)14-12(15)7-8-13(16)17/h3-8H,1H2,2H3,(H,14,15)(H,16,17)
InChIKeyQAXFJEGQIVCVHK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.30
Rot. Bonds4

About 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid

4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid (PubChem CID 54218562) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
PubChem CID54218562
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
SMILESC=C(C)c1ccccc1NC(=O)C=CC(=O)O
InChIInChI=1S/C13H13NO3/c1-9(2)10-5-3-4-6-11(10)14-12(15)7-8-13(16)17/h3-8H,1H2,2H3,(H,14,15)(H,16,17)
InChIKeyQAXFJEGQIVCVHK-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.30
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

(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
CID 54868437
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
CID 851884
4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
CID 4929672
(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid
CID 70491440

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid (CID 54218562) is 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid is C=C(C)c1ccccc1NC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid?
The InChIKey is QAXFJEGQIVCVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(2)10-5-3-4-6-11(10)14-12(15)7-8-13(16)17/h3-8H,1H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid?
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid is sourced from PubChem (CID 54218562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).