3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid

C21H19NO5 — CID 108766557

IUPAC3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
SMILESO=C(CCCOc1ccc2ccccc2c1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C21H19NO5/c23-19-13-16(21(25)26)8-10-18(19)22-20(24)6-3-11-27-17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,23H,3,6,11H2,(H,22,24)(H,25,26)
InChIKeyHMLZDNBQEBDCAS-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.04
Rot. Bonds7

About 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid

3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid (PubChem CID 108766557) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
PubChem CID108766557
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
SMILESO=C(CCCOc1ccc2ccccc2c1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C21H19NO5/c23-19-13-16(21(25)26)8-10-18(19)22-20(24)6-3-11-27-17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,23H,3,6,11H2,(H,22,24)(H,25,26)
InChIKeyHMLZDNBQEBDCAS-UHFFFAOYSA-N
XLogP4.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.04
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-phenoxybutanoylamino)benzoic acid
CID 108753979
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226
4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977
N-[2-(4-methylanilino)phenyl]-4-naphthalen-2-yloxybutanamide
CID 108767376
N-(2-hydroxy-4-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 2688141
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid
CID 108800780
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid
CID 139665889

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid (CID 108766557) is 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid is O=C(CCCOc1ccc2ccccc2c1)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid?
The InChIKey is HMLZDNBQEBDCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c23-19-13-16(21(25)26)8-10-18(19)22-20(24)6-3-11-27-17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,23H,3,6,11H2,(H,22,24)(H,25,26).
What are the key properties of 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid?
3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid is sourced from PubChem (CID 108766557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).