4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid

C19H22ClNO2 — CID 71769483

IUPAC4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid
SMILESCC(C)c1cccc(C(C)C)c1Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C19H22ClNO2/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-17-10-13(20)8-9-16(17)19(22)23/h5-12,21H,1-4H3,(H,22,23)
InChIKeyKDWCXBOPWUHKAI-UHFFFAOYSA-N
MW331.84 g/mol
LogP6.03
Rot. Bonds5

About 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid

4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid (PubChem CID 71769483) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid
PubChem CID71769483
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid
SMILESCC(C)c1cccc(C(C)C)c1Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C19H22ClNO2/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-17-10-13(20)8-9-16(17)19(22)23/h5-12,21H,1-4H3,(H,22,23)
InChIKeyKDWCXBOPWUHKAI-UHFFFAOYSA-N
XLogP6.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.84
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
CID 139054631
4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid
CID 58994734
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
1-(2,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687857
5-chloro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 63460702
4-chloro-2-formamidobenzoic acid
CID 61146469
4-chloro-2-(methylsulfamoylamino)benzoic acid
CID 114805243
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid?
The IUPAC name of 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid (CID 71769483) is 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid?
The canonical SMILES for 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid is CC(C)c1cccc(C(C)C)c1Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid?
The InChIKey is KDWCXBOPWUHKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-17-10-13(20)8-9-16(17)19(22)23/h5-12,21H,1-4H3,(H,22,23).
What are the key properties of 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid?
4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid has a molecular weight of 331.84 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2,6-di(propan-2-yl)anilino]benzoic acid is sourced from PubChem (CID 71769483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).