(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid

C15H17NO3 — CID 39360082

IUPAC(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
SMILESC=CCN(Cc1ccccc1C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C15H17NO3/c1-3-10-16(14(17)8-9-15(18)19)11-13-7-5-4-6-12(13)2/h3-9H,1,10-11H2,2H3,(H,18,19)/b9-8+
InChIKeyUEOWBYMUDHLQGN-CMDGGOBGSA-N
MW259.31 g/mol
LogP2.15
Rot. Bonds6

About (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid

(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid (PubChem CID 39360082) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
PubChem CID39360082
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
SMILESC=CCN(Cc1ccccc1C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C15H17NO3/c1-3-10-16(14(17)8-9-15(18)19)11-13-7-5-4-6-12(13)2/h3-9H,1,10-11H2,2H3,(H,18,19)/b9-8+
InChIKeyUEOWBYMUDHLQGN-CMDGGOBGSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360086
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 39349109
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methylphenyl)methyl]-N-prop-2-enylacetamide
CID 50965842
N-[(2-methylphenyl)methyl]-2-(oxan-4-yl)-N-prop-2-enylacetamide
CID 50984697
N-[(2-methylphenyl)methyl]-N-prop-2-enyl-4-(1,2,4-triazol-4-yl)benzamide
CID 50970022
2-[(2-methylphenyl)methyl-prop-2-enylamino]ethanol
CID 111423251
N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
CID 84571244
4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 39351791
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[(2-methylphenyl)methyl]-N-prop-2-enylpropanamide
CID 46983695
N-[benzyl(methyl)sulfamoyl]-N-[(2-methylphenyl)methyl]prop-2-en-1-amine
CID 131923456
N-methyl-N-[(2-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 102603359

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid (CID 39360082) is (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid is C=CCN(Cc1ccccc1C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
The InChIKey is UEOWBYMUDHLQGN-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-10-16(14(17)8-9-15(18)19)11-13-7-5-4-6-12(13)2/h3-9H,1,10-11H2,2H3,(H,18,19)/b9-8+.
What are the key properties of (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39360082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).