3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid

C18H19NO5 — CID 108730271

IUPAC3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid
SMILESCCc1ccc(OCCC(=O)Nc2cc(C(=O)O)ccc2O)cc1
InChIInChI=1S/C18H19NO5/c1-2-12-3-6-14(7-4-12)24-10-9-17(21)19-15-11-13(18(22)23)5-8-16(15)20/h3-8,11,20H,2,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyWLYDXNVMSRTBLK-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.06
Rot. Bonds7

About 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid

3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid (PubChem CID 108730271) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid
PubChem CID108730271
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid
SMILESCCc1ccc(OCCC(=O)Nc2cc(C(=O)O)ccc2O)cc1
InChIInChI=1S/C18H19NO5/c1-2-12-3-6-14(7-4-12)24-10-9-17(21)19-15-11-13(18(22)23)5-8-16(15)20/h3-8,11,20H,2,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyWLYDXNVMSRTBLK-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]benzoic acid
CID 108753974
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
N-[2,5-diethoxy-4-[3-(4-ethylphenoxy)propanoylamino]phenyl]benzamide
CID 108795827
3-(4-ethylphenoxy)-N-(2-phenoxyphenyl)propanamide
CID 108795900
methyl 2-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108795775
N-(4-bromo-2-fluorophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807316
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983
propan-2-yl 4-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108807279
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid (CID 108730271) is 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid is CCc1ccc(OCCC(=O)Nc2cc(C(=O)O)ccc2O)cc1.
What is the InChIKey of 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid?
The InChIKey is WLYDXNVMSRTBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-2-12-3-6-14(7-4-12)24-10-9-17(21)19-15-11-13(18(22)23)5-8-16(15)20/h3-8,11,20H,2,9-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid?
3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenoxy)propanoylamino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108730271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).