5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid

C16H17NO4 — CID 167095026

IUPAC5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid
SMILESO=C(CCC1=CCCC=C1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c18-14-8-7-12(10-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h2,4-5,7-8,10,18H,1,3,6,9H2,(H,17,19)(H,20,21)
InChIKeyAOPVEIDHOLMGPF-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.09
Rot. Bonds5

About 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid

5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid (PubChem CID 167095026) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid
PubChem CID167095026
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid
SMILESO=C(CCC1=CCCC=C1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c18-14-8-7-12(10-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h2,4-5,7-8,10,18H,1,3,6,9H2,(H,17,19)(H,20,21)
InChIKeyAOPVEIDHOLMGPF-UHFFFAOYSA-N
XLogP3.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740
2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 4972507
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116
5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
5-[(2-ethoxyacetyl)amino]-2-hydroxybenzoic acid
CID 28777069
2-hydroxy-5-(sulfanylamino)benzoic acid
CID 170946645
2-hydroxy-5-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoic acid
CID 154746397
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
2-hydroxy-5-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoylamino]benzoic acid
CID 84561430

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid (CID 167095026) is 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid is O=C(CCC1=CCCC=C1)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid?
The InChIKey is AOPVEIDHOLMGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-8-7-12(10-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h2,4-5,7-8,10,18H,1,3,6,9H2,(H,17,19)(H,20,21).
What are the key properties of 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid?
5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 167095026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).