4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid

C16H14ClNO4 — CID 45418777

IUPAC4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1cccc(NC(=O)COc2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C16H14ClNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-8-11(17)5-6-13(14)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVLKLHEISSQOEOW-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.36
Rot. Bonds5

About 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid

4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid (PubChem CID 45418777) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
PubChem CID45418777
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1cccc(NC(=O)COc2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C16H14ClNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-8-11(17)5-6-13(14)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVLKLHEISSQOEOW-UHFFFAOYSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257
2-(2-amino-4-chlorophenoxy)-N-(3-methylphenyl)acetamide
CID 24695483
3-[2-(3-methylanilino)-2-oxoethoxy]pyridine-4-carboxylic acid
CID 81439330
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260
5-chloro-2-[2-(3,5-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 45417864
2-[2-(3-methoxyanilino)-2-oxoethoxy]-4-methylbenzoic acid
CID 45418378
2-(2-chloro-4-methylphenoxy)-N-(3-chlorophenyl)acetamide
CID 161150821
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 11839533
2-(2-amino-4-methylphenoxy)-N-(3-chlorophenyl)acetamide
CID 61313800
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164499
2-(2-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 747103
dimethyl 2-[[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]propanedioate
CID 126056010

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid (CID 45418777) is 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid is Cc1cccc(NC(=O)COc2cc(Cl)ccc2C(=O)O)c1.
What is the InChIKey of 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is VLKLHEISSQOEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-8-11(17)5-6-13(14)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 45418777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).