4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid

C17H17NO5 — CID 108753979

IUPAC4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
SMILESO=C(CCCOc1ccccc1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H17NO5/c19-15-9-8-12(17(21)22)11-14(15)18-16(20)7-4-10-23-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,4,7,10H2,(H,18,20)(H,21,22)
InChIKeyKBZLJVUTCNETBJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.89
Rot. Bonds7

About 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid

4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid (PubChem CID 108753979) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
PubChem CID108753979
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
SMILESO=C(CCCOc1ccccc1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H17NO5/c19-15-9-8-12(17(21)22)11-14(15)18-16(20)7-4-10-23-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,4,7,10H2,(H,18,20)(H,21,22)
InChIKeyKBZLJVUTCNETBJ-UHFFFAOYSA-N
XLogP2.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid
CID 108730271
3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
CID 108766557
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
N-[2-(3-aminopropanoylamino)phenyl]-4-phenoxybutanamide
CID 82034361
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
N-(2-hydroxyphenyl)-4-pyridin-3-yloxybutanamide
CID 110487034
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid?
The IUPAC name of 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid (CID 108753979) is 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid?
The canonical SMILES for 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid is O=C(CCCOc1ccccc1)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid?
The InChIKey is KBZLJVUTCNETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-15-9-8-12(17(21)22)11-14(15)18-16(20)7-4-10-23-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19H,4,7,10H2,(H,18,20)(H,21,22).
What are the key properties of 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid?
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid has a molecular weight of 315.33 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid is sourced from PubChem (CID 108753979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).