4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid

C20H23NO4 — CID 119181908

IUPAC4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
SMILESCCCOc1ccc(NC(=O)CCc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-3-12-25-17-9-10-18(14(2)13-17)21-19(22)11-6-15-4-7-16(8-5-15)20(23)24/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJRRBVQVSKZHENU-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.05
Rot. Bonds8

About 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid

4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid (PubChem CID 119181908) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
PubChem CID119181908
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
SMILESCCCOc1ccc(NC(=O)CCc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-3-12-25-17-9-10-18(14(2)13-17)21-19(22)11-6-15-4-7-16(8-5-15)20(23)24/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJRRBVQVSKZHENU-UHFFFAOYSA-N
XLogP4.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
CID 17341392
N-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)propanamide
CID 17173046
N-(2-methyl-4-propoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 55904755
4-amino-N-(2-methyl-4-propoxyphenyl)pentanamide
CID 120560885
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
2-(3,4-dichlorophenyl)-N-(2-methyl-4-propoxyphenyl)acetamide
CID 60540563
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
3-hydroxy-N-(2-methyl-4-propoxyphenyl)-3-phenylbutanamide
CID 110024948
ethyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 100591736
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid (CID 119181908) is 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid is CCCOc1ccc(NC(=O)CCc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid?
The InChIKey is JRRBVQVSKZHENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-12-25-17-9-10-18(14(2)13-17)21-19(22)11-6-15-4-7-16(8-5-15)20(23)24/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid?
4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119181908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).