2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid

C17H18ClNO2 — CID 23275756

IUPAC2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid
SMILESCc1ccc(C)c(Nc2ccc(Cl)cc2CC(=O)O)c1C
InChIInChI=1S/C17H18ClNO2/c1-10-4-5-11(2)17(12(10)3)19-15-7-6-14(18)8-13(15)9-16(20)21/h4-8,19H,9H2,1-3H3,(H,20,21)
InChIKeyUNGSKYYNDJTZQK-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.64
Rot. Bonds4

About 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid

2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid (PubChem CID 23275756) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid
PubChem CID23275756
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid
SMILESCc1ccc(C)c(Nc2ccc(Cl)cc2CC(=O)O)c1C
InChIInChI=1S/C17H18ClNO2/c1-10-4-5-11(2)17(12(10)3)19-15-7-6-14(18)8-13(15)9-16(20)21/h4-8,19H,9H2,1-3H3,(H,20,21)
InChIKeyUNGSKYYNDJTZQK-UHFFFAOYSA-N
XLogP4.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(2-ethyl-6-methylanilino)benzoic acid
CID 63528499
2-(2,3-dichloro-4-methylphenyl)acetic acid
CID 119014032
4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078
N-(4-chloro-2-methylphenyl)-N'-(2-ethyl-6-methylphenyl)oxamide
CID 108512069
N-(4-chloro-2-methylphenyl)-2,6-dimethylaniline
CID 57056849
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
2-(5-chloro-2-sulfanylphenyl)acetic acid
CID 13158579
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
2-[2-(2-chloro-4-fluoroanilino)-5-methylphenyl]acetic acid
CID 141066833
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
4-chloro-N-(2,4-dichlorophenyl)-2-ethylaniline
CID 70952158

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid (CID 23275756) is 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid is Cc1ccc(C)c(Nc2ccc(Cl)cc2CC(=O)O)c1C.
What is the InChIKey of 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid?
The InChIKey is UNGSKYYNDJTZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-10-4-5-11(2)17(12(10)3)19-15-7-6-14(18)8-13(15)9-16(20)21/h4-8,19H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid?
2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid has a molecular weight of 303.79 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(2,3,6-trimethylanilino)phenyl]acetic acid is sourced from PubChem (CID 23275756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).