2-methoxy-4-(pent-4-enoylamino)benzoic acid

C13H15NO4 — CID 107208821

IUPAC2-methoxy-4-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H15NO4/c1-3-4-5-12(15)14-9-6-7-10(13(16)17)11(8-9)18-2/h3,6-8H,1,4-5H2,2H3,(H,14,15)(H,16,17)
InChIKeyYOEQAUOPAWVLMM-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.30
Rot. Bonds6

About 2-methoxy-4-(pent-4-enoylamino)benzoic acid

2-methoxy-4-(pent-4-enoylamino)benzoic acid (PubChem CID 107208821) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methoxy-4-(pent-4-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(pent-4-enoylamino)benzoic acid
PubChem CID107208821
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-methoxy-4-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H15NO4/c1-3-4-5-12(15)14-9-6-7-10(13(16)17)11(8-9)18-2/h3,6-8H,1,4-5H2,2H3,(H,14,15)(H,16,17)
InChIKeyYOEQAUOPAWVLMM-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-(4-methoxypentanoylamino)benzoic acid
CID 107208767
4-(4-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208189
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
2-methoxy-4-[[methyl(prop-2-enyl)carbamoyl]amino]benzoic acid
CID 107209518
2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 107208815
2-methoxy-4-[[propan-2-yl(prop-2-enyl)carbamoyl]amino]benzoic acid
CID 107209521
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209575
2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 107208127
4-(3-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208106
2-methoxy-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
CID 107208665
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(pent-4-enoylamino)benzoic acid?
The IUPAC name of 2-methoxy-4-(pent-4-enoylamino)benzoic acid (CID 107208821) is 2-methoxy-4-(pent-4-enoylamino)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(pent-4-enoylamino)benzoic acid?
The canonical SMILES for 2-methoxy-4-(pent-4-enoylamino)benzoic acid is C=CCCC(=O)Nc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 2-methoxy-4-(pent-4-enoylamino)benzoic acid?
The InChIKey is YOEQAUOPAWVLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-4-5-12(15)14-9-6-7-10(13(16)17)11(8-9)18-2/h3,6-8H,1,4-5H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methoxy-4-(pent-4-enoylamino)benzoic acid?
2-methoxy-4-(pent-4-enoylamino)benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(pent-4-enoylamino)benzoic acid is sourced from PubChem (CID 107208821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).