(Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid

C13H15NO4 — CID 2146276

IUPAC(Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid
SMILESCOc1ccc(CNC(=O)/C(C)=C\C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(7-12(15)16)13(17)14-8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/b9-7-
InChIKeyQCVIKTDSXGOLKU-CLFYSBASSA-N
MW249.27 g/mol
LogP1.34
Rot. Bonds5

About (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid

(Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 2146276) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid
PubChem CID2146276
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid
SMILESCOc1ccc(CNC(=O)/C(C)=C\C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(7-12(15)16)13(17)14-8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/b9-7-
InChIKeyQCVIKTDSXGOLKU-CLFYSBASSA-N
XLogP1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid (CID 2146276) is (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid is COc1ccc(CNC(=O)/C(C)=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is QCVIKTDSXGOLKU-CLFYSBASSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(7-12(15)16)13(17)14-8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/b9-7-.
What are the key properties of (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 2146276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).