3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid

C19H21NO5 — CID 108753973

IUPAC3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
SMILESCc1cccc(C)c1OCCCC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C19H21NO5/c1-12-5-3-6-13(2)18(12)25-10-4-7-17(22)20-15-11-14(19(23)24)8-9-16(15)21/h3,5-6,8-9,11,21H,4,7,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyZVARGIZTEJUSIU-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.50
Rot. Bonds7

About 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid

3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid (PubChem CID 108753973) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
PubChem CID108753973
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
SMILESCc1cccc(C)c1OCCCC(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C19H21NO5/c1-12-5-3-6-13(2)18(12)25-10-4-7-17(22)20-15-11-14(19(23)24)8-9-16(15)21/h3,5-6,8-9,11,21H,4,7,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyZVARGIZTEJUSIU-UHFFFAOYSA-N
XLogP3.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.50
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-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977
2-(2,6-dimethylphenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 29249229
3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid
CID 108730271
4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119219418
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
N-(5-chloro-2-hydroxyphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 838186
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
CID 108766557
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid (CID 108753973) is 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid is Cc1cccc(C)c1OCCCC(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
The InChIKey is ZVARGIZTEJUSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-5-3-6-13(2)18(12)25-10-4-7-17(22)20-15-11-14(19(23)24)8-9-16(15)21/h3,5-6,8-9,11,21H,4,7,10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid?
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).