4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid

C17H17NO4 — CID 4026014

IUPAC4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1ccc(NC(=O)COc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C17H17NO4/c1-11-3-8-15(12(2)9-11)18-16(19)10-22-14-6-4-13(5-7-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYOLRONVHUCZWTQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.02
Rot. Bonds5

About 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid

4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid (PubChem CID 4026014) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid
PubChem CID4026014
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1ccc(NC(=O)COc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C17H17NO4/c1-11-3-8-15(12(2)9-11)18-16(19)10-22-14-6-4-13(5-7-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYOLRONVHUCZWTQ-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 625191
2-(4-bromophenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 874144
N-(2,4-dimethylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093188
4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-N-(2,5-dimethylpyrrol-1-yl)benzamide
CID 9252593
methyl 2-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695217
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855552
2-(3-tert-butylphenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 112977615
4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid
CID 100977124
N-(4-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19174143
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231516
4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
N-(2,5-dimethylphenyl)-2-[4-(hydrazinecarbonyl)phenoxy]acetamide
CID 54793156

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid (CID 4026014) is 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid is Cc1ccc(NC(=O)COc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is YOLRONVHUCZWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-3-8-15(12(2)9-11)18-16(19)10-22-14-6-4-13(5-7-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 4026014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).