4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid

C18H19ClO2 — CID 107990138

IUPAC4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C18H19ClO2/c1-4-18(2,3)14-8-5-12(6-9-14)15-11-13(17(20)21)7-10-16(15)19/h5-11H,4H2,1-3H3,(H,20,21)
InChIKeyYBSRAHDGZFUNDZ-UHFFFAOYSA-N
MW302.80 g/mol
LogP5.39
Rot. Bonds4

About 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid

4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid (PubChem CID 107990138) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
PubChem CID107990138
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C18H19ClO2/c1-4-18(2,3)14-8-5-12(6-9-14)15-11-13(17(20)21)7-10-16(15)19/h5-11H,4H2,1-3H3,(H,20,21)
InChIKeyYBSRAHDGZFUNDZ-UHFFFAOYSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.80
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 66258055
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
1-(4-chloro-3-phenylphenyl)propan-1-one
CID 71113096
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid (CID 107990138) is 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid is CCC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
The InChIKey is YBSRAHDGZFUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-4-18(2,3)14-8-5-12(6-9-14)15-11-13(17(20)21)7-10-16(15)19/h5-11H,4H2,1-3H3,(H,20,21).
What are the key properties of 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid?
4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid has a molecular weight of 302.80 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 107990138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).