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

C14H17NO4 — CID 63266732

IUPAC(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1ccccc1CNC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C14H17NO4/c1-9(10(2)14(17)18)13(16)15-8-11-6-4-5-7-12(11)19-3/h4-7H,8H2,1-3H3,(H,15,16)(H,17,18)/b10-9-
InChIKeyFOQNPHCPDLPKEZ-KTKRTIGZSA-N
MW263.29 g/mol
LogP1.73
Rot. Bonds5

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

(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 63266732) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID63266732
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1ccccc1CNC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C14H17NO4/c1-9(10(2)14(17)18)13(16)15-8-11-6-4-5-7-12(11)19-3/h4-7H,8H2,1-3H3,(H,15,16)(H,17,18)/b10-9-
InChIKeyFOQNPHCPDLPKEZ-KTKRTIGZSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.73
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

N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 4672170
(Z)-N-[(2-methoxyphenyl)methyl]-2-methylpent-2-enamide
CID 47025986
N-(3-hydroxypropyl)-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44999890
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44996870
N'-cyclopropyl-N-[(2-methoxyphenyl)methyl]oxamide
CID 578186
N'-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 43316152
N'-[(2-methoxyphenyl)methyl]-N-pentyloxamide
CID 44902500
1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
N-(5-hydroxypentyl)-N'-[(2-methoxyphenyl)methyl]oxamide
CID 108525840
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
2-anilino-N-[(2-methoxyphenyl)methyl]acetamide
CID 60646954

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 63266732) is (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is COc1ccccc1CNC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is FOQNPHCPDLPKEZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(10(2)14(17)18)13(16)15-8-11-6-4-5-7-12(11)19-3/h4-7H,8H2,1-3H3,(H,15,16)(H,17,18)/b10-9-.
What are the key properties of (Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.73, 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]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 63266732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).