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

C17H17ClO2 — CID 53227011

IUPAC2-(4-tert-butylphenyl)-4-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,3)12-6-4-11(5-7-12)15-10-13(18)8-9-14(15)16(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyMMTMFTIKPPYCFV-UHFFFAOYSA-N
MW288.77 g/mol
LogP5.00
Rot. Bonds2

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

2-(4-tert-butylphenyl)-4-chlorobenzoic acid (PubChem CID 53227011) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-chlorobenzoic acid
PubChem CID53227011
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name2-(4-tert-butylphenyl)-4-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,3)12-6-4-11(5-7-12)15-10-13(18)8-9-14(15)16(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyMMTMFTIKPPYCFV-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.77
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-chlorobenzoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-4-chlorobenzoic acid (CID 53227011) is 2-(4-tert-butylphenyl)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-chlorobenzoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-chlorobenzoic acid is CC(C)(C)c1ccc(-c2cc(Cl)ccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-chlorobenzoic acid?
The InChIKey is MMTMFTIKPPYCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-17(2,3)12-6-4-11(5-7-12)15-10-13(18)8-9-14(15)16(19)20/h4-10H,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butylphenyl)-4-chlorobenzoic acid?
2-(4-tert-butylphenyl)-4-chlorobenzoic acid has a molecular weight of 288.77 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-chlorobenzoic acid is sourced from PubChem (CID 53227011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).