4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid

C20H23NO5 — CID 119240265

IUPAC4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
SMILESCCOc1ccccc1OCCCC(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C20H23NO5/c1-3-25-17-7-4-5-8-18(17)26-12-6-9-19(22)21-15-10-11-16(20(23)24)14(2)13-15/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZZMLJQKQKINJBC-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.89
Rot. Bonds9

About 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid

4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid (PubChem CID 119240265) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
PubChem CID119240265
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
SMILESCCOc1ccccc1OCCCC(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C20H23NO5/c1-3-25-17-7-4-5-8-18(17)26-12-6-9-19(22)21-15-10-11-16(20(23)24)14(2)13-15/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZZMLJQKQKINJBC-UHFFFAOYSA-N
XLogP3.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119255160
2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
CID 119240384
methyl 4-[4-(2-ethoxyphenoxy)butanoylamino]benzoate
CID 7901202
4-(2-ethoxyphenoxy)-N-(3-iodophenyl)butanamide
CID 18229012
4-(2-aminophenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 84553818
4-(2-ethoxyphenoxy)-N-(2-ethoxyphenyl)butanamide
CID 7935064
N-(5-acetamido-2-fluorophenyl)-4-(2-ethoxyphenoxy)butanamide
CID 55552164
4-(2-aminophenoxy)-N-(4-bromo-3-methylphenyl)butanamide
CID 84551757
ethyl 4-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180961
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 8500146
4-(2-ethoxyphenoxy)-N-(2-ethyl-1,3-benzoxazol-5-yl)butanamide
CID 60549765

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid (CID 119240265) is 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid is CCOc1ccccc1OCCCC(=O)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid?
The InChIKey is ZZMLJQKQKINJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-17-7-4-5-8-18(17)26-12-6-9-19(22)21-15-10-11-16(20(23)24)14(2)13-15/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid?
4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 119240265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).