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

C12H13NO4 — CID 156769135

IUPAC4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CC(=CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C12H13NO4/c1-17-10-4-2-8(3-5-10)6-9(12(13)16)7-11(14)15/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUQMXZJZSBWWYNA-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.73
Rot. Bonds5

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

4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid (PubChem CID 156769135) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
PubChem CID156769135
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CC(=CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C12H13NO4/c1-17-10-4-2-8(3-5-10)6-9(12(13)16)7-11(14)15/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUQMXZJZSBWWYNA-UHFFFAOYSA-N
XLogP0.73
TPSA89.62 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 ≤ 50.73
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

(Z)-3-fluoro-2-[(4-methoxyphenyl)methyl]prop-2-enamide;hydrochloride
CID 175784695
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
CID 71347952
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
5-(4-methoxyphenyl)pentanamide
CID 134389506
(E)-4-(4-methoxyphenyl)but-2-enoic acid
CID 67215752
4-(4-methoxyphenyl)but-2-enoic acid
CID 57252854
(Z)-4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 92957533
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid (CID 156769135) is 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid is COc1ccc(CC(=CC(=O)O)C(N)=O)cc1.
What is the InChIKey of 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
The InChIKey is UQMXZJZSBWWYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-10-4-2-8(3-5-10)6-9(12(13)16)7-11(14)15/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid?
4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 156769135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).