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

C12H13NO4 — CID 45100336

IUPAC(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccccc1CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H13NO4/c1-17-10-5-3-2-4-9(10)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6-
InChIKeyKENHBHGDLWMTBW-SREVYHEPSA-N
MW235.24 g/mol
LogP0.95
Rot. Bonds5

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

(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 45100336) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID45100336
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccccc1CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H13NO4/c1-17-10-5-3-2-4-9(10)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6-
InChIKeyKENHBHGDLWMTBW-SREVYHEPSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.95
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

(E)-4-[(2-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 43397099
(E)-N-[(2-methoxyphenyl)methyl]-3-thiophen-3-ylprop-2-enamide
CID 9114802
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 4796977
(E)-3-(3-aminophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 115342604
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 18075413
1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032
(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266732
N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 4672170
(2S)-N-[(2-methoxyphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9270227
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
(Z)-N-[(2-methoxyphenyl)methyl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 129421507

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid (CID 45100336) is (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid is COc1ccccc1CNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is KENHBHGDLWMTBW-SREVYHEPSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-10-5-3-2-4-9(10)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6-.
What are the key properties of (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 45100336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).