2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid

C17H17ClO3 — CID 107665757

IUPAC2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid
SMILESCCC(C)c1ccc(Oc2cccc(Cl)c2C(=O)O)cc1
InChIInChI=1S/C17H17ClO3/c1-3-11(2)12-7-9-13(10-8-12)21-15-6-4-5-14(18)16(15)17(19)20/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyDPZKSRCFLMBJKE-UHFFFAOYSA-N
MW304.77 g/mol
LogP5.34
Rot. Bonds5

About 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid

2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid (PubChem CID 107665757) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid
PubChem CID107665757
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid
SMILESCCC(C)c1ccc(Oc2cccc(Cl)c2C(=O)O)cc1
InChIInChI=1S/C17H17ClO3/c1-3-11(2)12-7-9-13(10-8-12)21-15-6-4-5-14(18)16(15)17(19)20/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyDPZKSRCFLMBJKE-UHFFFAOYSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.77
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butan-2-ylphenoxy)-3-chloro-2-(chloromethyl)benzene
CID 107666166
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889
6-(4-butan-2-ylphenoxy)-5-chloropyridine-3-carboxylic acid
CID 107664122
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
3-(4-butan-2-ylphenoxy)pyridine-4-carboxylic acid
CID 104629426
2-chloro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 63648866
2-bromo-6-(4-butan-2-ylphenoxy)benzenecarboximidamide
CID 107665095
2-chloro-6-(2-phenoxyethoxy)benzoic acid
CID 28604962
1-butan-2-yl-4-(3-chlorophenoxy)benzene
CID 90872043
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
CID 113276812

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid (CID 107665757) is 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid is CCC(C)c1ccc(Oc2cccc(Cl)c2C(=O)O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid?
The InChIKey is DPZKSRCFLMBJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-3-11(2)12-7-9-13(10-8-12)21-15-6-4-5-14(18)16(15)17(19)20/h4-11H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid?
2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid has a molecular weight of 304.77 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid is sourced from PubChem (CID 107665757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).