2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid

C17H18ClNO4 — CID 155297697

IUPAC2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid
SMILESCOc1c(Cl)cccc1Nc1c(OC(C)C)cccc1C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-10(2)23-14-9-4-6-11(17(20)21)15(14)19-13-8-5-7-12(18)16(13)22-3/h4-10,19H,1-3H3,(H,20,21)
InChIKeyCHUKAIUUWWHQQL-UHFFFAOYSA-N
MW335.79 g/mol
LogP4.58
Rot. Bonds6

About 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid

2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid (PubChem CID 155297697) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid
PubChem CID155297697
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid
SMILESCOc1c(Cl)cccc1Nc1c(OC(C)C)cccc1C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-10(2)23-14-9-4-6-11(17(20)21)15(14)19-13-8-5-7-12(18)16(13)22-3/h4-10,19H,1-3H3,(H,20,21)
InChIKeyCHUKAIUUWWHQQL-UHFFFAOYSA-N
XLogP4.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
3-methoxy-2-(2-propan-2-yloxyphenyl)benzoic acid
CID 19594924
3-chloro-2-(2-methoxyphenoxy)benzoic acid
CID 113434883
3-chloro-2-methoxy-N-phenylaniline
CID 171920172
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
5-[(3-chloro-2-methoxyphenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56798970
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
3-[(2,3-dimethoxybenzoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196298
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid?
The IUPAC name of 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid (CID 155297697) is 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid is COc1c(Cl)cccc1Nc1c(OC(C)C)cccc1C(=O)O.
What is the InChIKey of 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid?
The InChIKey is CHUKAIUUWWHQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-10(2)23-14-9-4-6-11(17(20)21)15(14)19-13-8-5-7-12(18)16(13)22-3/h4-10,19H,1-3H3,(H,20,21).
What are the key properties of 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid?
2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid has a molecular weight of 335.79 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methoxyanilino)-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 155297697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).