4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid

C19H21NO4 — CID 119181144

IUPAC4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
SMILESCCOc1cc(C)ccc1NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-3-24-17-12-13(2)4-10-16(17)20-18(21)11-7-14-5-8-15(9-6-14)19(22)23/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXGFIVWFQBQFDJX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.66
Rot. Bonds7

About 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid

4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid (PubChem CID 119181144) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
PubChem CID119181144
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
SMILESCCOc1cc(C)ccc1NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-3-24-17-12-13(2)4-10-16(17)20-18(21)11-7-14-5-8-15(9-6-14)19(22)23/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXGFIVWFQBQFDJX-UHFFFAOYSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid
CID 120551346
3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
CID 17341392
N-(2-ethoxy-4-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 54862887
4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
CID 119181908
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-[4-[3-(4-tert-butylphenyl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 19221311
4-[4-(butanoylamino)-3-ethoxyphenyl]butanoic acid
CID 82260151
3-[4-(diethylsulfamoyl)phenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 60575015
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
N-(4-methyl-2-phenylmethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55889452

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid (CID 119181144) is 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid is CCOc1cc(C)ccc1NC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid?
The InChIKey is XGFIVWFQBQFDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-24-17-12-13(2)4-10-16(17)20-18(21)11-7-14-5-8-15(9-6-14)19(22)23/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid?
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).