4-(4-tert-butylphenoxy)-2-chlorobenzoic acid

C17H17ClO3 — CID 63512968

IUPAC4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H17ClO3/c1-17(2,3)11-4-6-12(7-5-11)21-13-8-9-14(16(19)20)15(18)10-13/h4-10H,1-3H3,(H,19,20)
InChIKeySIGGCSWTTDXVBY-UHFFFAOYSA-N
MW304.77 g/mol
LogP5.13
Rot. Bonds3

About 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid

4-(4-tert-butylphenoxy)-2-chlorobenzoic acid (PubChem CID 63512968) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
PubChem CID63512968
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C17H17ClO3/c1-17(2,3)11-4-6-12(7-5-11)21-13-8-9-14(16(19)20)15(18)10-13/h4-10H,1-3H3,(H,19,20)
InChIKeySIGGCSWTTDXVBY-UHFFFAOYSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.77
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
CID 168918436
2-chloro-4-(3,5-dimethoxyphenoxy)benzoic acid
CID 62946260
2-chloro-4-(4-chloro-3-fluorophenoxy)benzoic acid
CID 82726948
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
2-chloro-4-(3-fluoro-4-methylphenoxy)benzoic acid
CID 107171000
4-(4-bromo-3,5-dimethylphenoxy)-2-chlorobenzoic acid
CID 107726797
4-(3-bromophenoxy)-2-chlorobenzoic acid
CID 63512624
2-chloro-4-(2-chlorophenoxy)benzoic acid
CID 62946411
1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid
CID 173181723

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid?
The IUPAC name of 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid (CID 63512968) is 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid?
The canonical SMILES for 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid is CC(C)(C)c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid?
The InChIKey is SIGGCSWTTDXVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-17(2,3)11-4-6-12(7-5-11)21-13-8-9-14(16(19)20)15(18)10-13/h4-10H,1-3H3,(H,19,20).
What are the key properties of 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid?
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid has a molecular weight of 304.77 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-2-chlorobenzoic acid is sourced from PubChem (CID 63512968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).