8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid

C21H25NO5 — CID 13025812

IUPAC8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid
SMILESO=C(O)CCCCCCCN(C(=O)c1cccc(O)c1)c1ccc(O)cc1
InChIInChI=1S/C21H25NO5/c23-18-12-10-17(11-13-18)22(14-5-3-1-2-4-9-20(25)26)21(27)16-7-6-8-19(24)15-16/h6-8,10-13,15,23-24H,1-5,9,14H2,(H,25,26)
InChIKeyRRHMNNIUODXZJT-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.17
Rot. Bonds10

About 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid

8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid (PubChem CID 13025812) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid.

Molecular Properties

Compound Name8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid
PubChem CID13025812
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid
SMILESO=C(O)CCCCCCCN(C(=O)c1cccc(O)c1)c1ccc(O)cc1
InChIInChI=1S/C21H25NO5/c23-18-12-10-17(11-13-18)22(14-5-3-1-2-4-9-20(25)26)21(27)16-7-6-8-19(24)15-16/h6-8,10-13,15,23-24H,1-5,9,14H2,(H,25,26)
InChIKeyRRHMNNIUODXZJT-UHFFFAOYSA-N
XLogP4.17
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(N-benzoylanilino)nonanoic acid
CID 10066664
8-(N-(4-chlorobenzoyl)-4-hydroxyanilino)octanoic acid
CID 13025810
2-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)acetic acid
CID 60830444
N-decyl-4-hydroxy-N-(4-hydroxyphenyl)benzamide
CID 168861521
3-hydroxy-N-(4-hydroxyphenyl)-N-methylbenzamide
CID 28739062
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzene-1,3-diol;decanoic acid
CID 175490572
4-(3-hydroxy-N-methylanilino)butanoic acid
CID 103828767
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
pentanedioic acid;phenol
CID 160999244
3-[(3-hydroxybenzoyl)amino]propanoic acid
CID 16773120
6-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107737234

Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid?
The IUPAC name of 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid (CID 13025812) is 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid.
What is the SMILES notation for 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid?
The canonical SMILES for 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid is O=C(O)CCCCCCCN(C(=O)c1cccc(O)c1)c1ccc(O)cc1.
What is the InChIKey of 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid?
The InChIKey is RRHMNNIUODXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c23-18-12-10-17(11-13-18)22(14-5-3-1-2-4-9-20(25)26)21(27)16-7-6-8-19(24)15-16/h6-8,10-13,15,23-24H,1-5,9,14H2,(H,25,26).
What are the key properties of 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid?
8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid is sourced from PubChem (CID 13025812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).