(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid

C12H13NO4 — CID 67215978

IUPAC(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C12H13NO4/c1-8(14)13-11-7-10(17-2)5-3-9(11)4-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/b6-4+
InChIKeyAZQQAFQXAHUZKK-GQCTYLIASA-N
MW235.24 g/mol
LogP1.75
Rot. Bonds4

About (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid

(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 67215978) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid
PubChem CID67215978
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C12H13NO4/c1-8(14)13-11-7-10(17-2)5-3-9(11)4-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/b6-4+
InChIKeyAZQQAFQXAHUZKK-GQCTYLIASA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.75
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

butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid
CID 143125491
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
3-(6-methoxyquinolin-2-yl)prop-2-enoic acid
CID 68678260
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
(E)-N-(3-acetamido-4-fluorophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55532975
(E)-N-[5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 135360201
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
CID 54725813
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid (CID 67215978) is (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)c(NC(C)=O)c1.
What is the InChIKey of (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is AZQQAFQXAHUZKK-GQCTYLIASA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(14)13-11-7-10(17-2)5-3-9(11)4-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/b6-4+.
What are the key properties of (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67215978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).