4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid

C18H19NO5 — CID 108753983

IUPAC4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
SMILESCc1ccccc1OCCCC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C18H19NO5/c1-12-5-2-3-6-16(12)24-10-4-7-17(21)19-14-11-13(18(22)23)8-9-15(14)20/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyIEQAGCLIEKGGMA-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.20
Rot. Bonds7

About 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid

4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid (PubChem CID 108753983) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
PubChem CID108753983
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
SMILESCc1ccccc1OCCCC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C18H19NO5/c1-12-5-2-3-6-16(12)24-10-4-7-17(21)19-14-11-13(18(22)23)8-9-15(14)20/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyIEQAGCLIEKGGMA-UHFFFAOYSA-N
XLogP3.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.20
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

3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974
4-(2-methylphenoxy)-N-(2-methylphenyl)butanamide
CID 19173284
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977
3-hydroxy-4-[[2-(2-methylphenoxy)acetyl]amino]benzoic acid
CID 108744198
N-(5-amino-2-methylphenyl)-4-(2-methylphenoxy)butanamide
CID 16793907
methyl 4-methyl-3-[3-(2-methylphenoxy)propanoylamino]benzoate
CID 8920295
7-(2-methylphenoxy)heptanoic acid
CID 92930643
4-(2-bromophenoxy)-N-(5-chloro-2-hydroxyphenyl)butanamide
CID 56581582
1-(2-hydroxy-5-methylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883846
3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid
CID 108730271

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid (CID 108753983) is 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid is Cc1ccccc1OCCCC(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid?
The InChIKey is IEQAGCLIEKGGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12-5-2-3-6-16(12)24-10-4-7-17(21)19-14-11-13(18(22)23)8-9-15(14)20/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid?
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.20, 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-(2-methylphenoxy)butanoylamino]benzoic acid is sourced from PubChem (CID 108753983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).