3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid

C14H13NO5 — CID 107264676

IUPAC3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
SMILESO=C(CCc1ccco1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C14H13NO5/c16-12-5-3-9(14(18)19)8-11(12)15-13(17)6-4-10-2-1-7-20-10/h1-3,5,7-8,16H,4,6H2,(H,15,17)(H,18,19)
InChIKeyUBIDRZSDNSEGOM-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.25
Rot. Bonds5

About 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid

3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid (PubChem CID 107264676) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
PubChem CID107264676
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
SMILESO=C(CCc1ccco1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C14H13NO5/c16-12-5-3-9(14(18)19)8-11(12)15-13(17)6-4-10-2-1-7-20-10/h1-3,5,7-8,16H,4,6H2,(H,15,17)(H,18,19)
InChIKeyUBIDRZSDNSEGOM-UHFFFAOYSA-N
XLogP2.25
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 107812592
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-(furan-2-yl)propanamide
CID 17393633
3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 82811030
4-hydroxy-3-(3-pyridin-4-ylpropanoylamino)benzoic acid
CID 107264616
3-(furan-2-yl)-N-(2-sulfamoylphenyl)propanamide
CID 61130146
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
N-(2,3-dichlorophenyl)-3-(furan-2-yl)propanamide
CID 51158824
N-(5-bromo-2-chlorophenyl)-3-(furan-2-yl)propanamide
CID 62909114
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
CID 107790367
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
2-[3-(furan-2-yl)propanoylamino]pyridine-3-carboxylic acid
CID 63652519
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid (CID 107264676) is 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid is O=C(CCc1ccco1)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid?
The InChIKey is UBIDRZSDNSEGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-12-5-3-9(14(18)19)8-11(12)15-13(17)6-4-10-2-1-7-20-10/h1-3,5,7-8,16H,4,6H2,(H,15,17)(H,18,19).
What are the key properties of 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid?
3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107264676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).