(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid

C13H14FNO4 — CID 115177207

IUPAC(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCCOc1ccc(CNC(=O)/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H14FNO4/c1-2-19-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)18/h3-7H,2,8H2,1H3,(H,15,16)(H,17,18)/b6-5+
InChIKeySBCSFEURCJFRMC-AATRIKPKSA-N
MW267.26 g/mol
LogP1.48
Rot. Bonds6

About (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 115177207) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID115177207
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCCOc1ccc(CNC(=O)/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H14FNO4/c1-2-19-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)18/h3-7H,2,8H2,1H3,(H,15,16)(H,17,18)/b6-5+
InChIKeySBCSFEURCJFRMC-AATRIKPKSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.48
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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Related Compounds

4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
2-amino-N-[(4-ethoxy-3-fluorophenyl)methyl]propanamide
CID 115152372
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
2-cyano-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylpropanamide
CID 115175104
2-[(4-ethoxy-3-fluorophenyl)methylamino]acetamide
CID 115259899
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
N-[(4-ethoxy-3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 110793966
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
(E)-3-(2-ethoxyphenyl)-N-[(4-fluoro-3-methylphenyl)methyl]prop-2-enamide
CID 29304402
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid (CID 115177207) is (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid is CCOc1ccc(CNC(=O)/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is SBCSFEURCJFRMC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-19-11-4-3-9(7-10(11)14)8-15-12(16)5-6-13(17)18/h3-7H,2,8H2,1H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).