3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid

C19H21NO5 — CID 20648096

IUPAC3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid
SMILESCCC(Oc1ccc(C)cc1C)C(=O)ONc1cccc(C(=O)O)c1
InChIInChI=1S/C19H21NO5/c1-4-16(24-17-9-8-12(2)10-13(17)3)19(23)25-20-15-7-5-6-14(11-15)18(21)22/h5-11,16,20H,4H2,1-3H3,(H,21,22)
InChIKeyGFDBZKUIPUAJOD-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.73
Rot. Bonds7

About 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid

3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid (PubChem CID 20648096) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid
PubChem CID20648096
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid
SMILESCCC(Oc1ccc(C)cc1C)C(=O)ONc1cccc(C(=O)O)c1
InChIInChI=1S/C19H21NO5/c1-4-16(24-17-9-8-12(2)10-13(17)3)19(23)25-20-15-7-5-6-14(11-15)18(21)22/h5-11,16,20H,4H2,1-3H3,(H,21,22)
InChIKeyGFDBZKUIPUAJOD-UHFFFAOYSA-N
XLogP3.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid
CID 91176929
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
3-(2,4-dimethylphenoxy)pentan-2-one
CID 54360521
2-(2,4-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 53288935
N-tert-butyl-2-(2,4-dimethylphenoxy)butanamide
CID 53289145
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
2-(2,4-dimethylphenoxy)-N-ethylbutanamide
CID 53289122
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 132651398
2-(2,4-dimethylphenoxy)-N-propan-2-ylbutanamide
CID 53289143
2-(2,4-dimethylphenoxy)-N-propylbutanamide
CID 20682013
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid?
The IUPAC name of 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid (CID 20648096) is 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid.
What is the SMILES notation for 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid?
The canonical SMILES for 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid is CCC(Oc1ccc(C)cc1C)C(=O)ONc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid?
The InChIKey is GFDBZKUIPUAJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-4-16(24-17-9-8-12(2)10-13(17)3)19(23)25-20-15-7-5-6-14(11-15)18(21)22/h5-11,16,20H,4H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid?
3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid is sourced from PubChem (CID 20648096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).