3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid

C18H19ClO2 — CID 134401341

IUPAC3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
SMILESCCC(CC)c1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C18H19ClO2/c1-3-12(4-2)16-9-8-15(19)11-17(16)13-6-5-7-14(10-13)18(20)21/h5-12H,3-4H2,1-2H3,(H,20,21)
InChIKeyPJWVIMHMOUDLKN-UHFFFAOYSA-N
MW302.80 g/mol
LogP5.61
Rot. Bonds5

About 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid

3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid (PubChem CID 134401341) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
PubChem CID134401341
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
SMILESCCC(CC)c1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C18H19ClO2/c1-3-12(4-2)16-9-8-15(19)11-17(16)13-6-5-7-14(10-13)18(20)21/h5-12H,3-4H2,1-2H3,(H,20,21)
InChIKeyPJWVIMHMOUDLKN-UHFFFAOYSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.80
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene
CID 126760329
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-[4-(1-aminopentan-3-yl)phenyl]benzoic acid
CID 82542554
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
1-[3-(2,5-dichlorophenyl)phenyl]ethanone
CID 39232724
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
3-(3-amino-5-chloro-2-hydroxyphenyl)benzoic acid
CID 21072314
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene
CID 126760648
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-(3-chlorophenyl)-3-hydroxybenzoic acid
CID 53225819

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid?
The IUPAC name of 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid (CID 134401341) is 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid.
What is the SMILES notation for 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid?
The canonical SMILES for 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid is CCC(CC)c1ccc(Cl)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid?
The InChIKey is PJWVIMHMOUDLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-3-12(4-2)16-9-8-15(19)11-17(16)13-6-5-7-14(10-13)18(20)21/h5-12H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid?
3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid has a molecular weight of 302.80 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid is sourced from PubChem (CID 134401341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).