(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid

C12H13NO3 — CID 19910832

IUPAC(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid
SMILESCCc1ccc(/C(=C/C(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-2-8-3-5-9(6-4-8)10(12(15)16)7-11(13)14/h3-7H,2H2,1H3,(H2,13,14)(H,15,16)/b10-7-
InChIKeyJFWUJIJTUZCAFQ-YFHOEESVSA-N
MW219.24 g/mol
LogP1.20
Rot. Bonds4

About (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid

(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid (PubChem CID 19910832) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid
PubChem CID19910832
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid
SMILESCCc1ccc(/C(=C/C(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-2-8-3-5-9(6-4-8)10(12(15)16)7-11(13)14/h3-7H,2H2,1H3,(H2,13,14)(H,15,16)/b10-7-
InChIKeyJFWUJIJTUZCAFQ-YFHOEESVSA-N
XLogP1.20
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.20
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)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
(Z)-but-2-ene;4-ethylbenzamide
CID 143666599
4-(4-ethylphenyl)benzamide
CID 53425878
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
4-ethylbenzoic acid;formaldehyde
CID 155718391
1-(4-ethylphenyl)ethanone;propanamide
CID 142891370
4-ethylbenzoyl iodide
CID 89147367
3-(4-aminophenyl)-2-[4-[(4-ethylphenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 56984592
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid (CID 19910832) is (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid is CCc1ccc(/C(=C/C(N)=O)C(=O)O)cc1.
What is the InChIKey of (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is JFWUJIJTUZCAFQ-YFHOEESVSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-8-3-5-9(6-4-8)10(12(15)16)7-11(13)14/h3-7H,2H2,1H3,(H2,13,14)(H,15,16)/b10-7-.
What are the key properties of (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid?
(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 19910832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).