2-chloro-5-(4-methylphenyl)benzoic acid;ethane

C16H17ClO2 — CID 143170543

IUPAC2-chloro-5-(4-methylphenyl)benzoic acid;ethane
SMILESCC.Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H11ClO2.C2H6/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(8-11)14(16)17;1-2/h2-8H,1H3,(H,16,17);1-2H3
InChIKeyCYHWWJCKNBDKIE-UHFFFAOYSA-N
MW276.76 g/mol
LogP5.04
Rot. Bonds2

About 2-chloro-5-(4-methylphenyl)benzoic acid;ethane

2-chloro-5-(4-methylphenyl)benzoic acid;ethane (PubChem CID 143170543) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 2-chloro-5-(4-methylphenyl)benzoic acid;ethane.

Molecular Properties

Compound Name2-chloro-5-(4-methylphenyl)benzoic acid;ethane
PubChem CID143170543
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name2-chloro-5-(4-methylphenyl)benzoic acid;ethane
SMILESCC.Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H11ClO2.C2H6/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(8-11)14(16)17;1-2/h2-8H,1H3,(H,16,17);1-2H3
InChIKeyCYHWWJCKNBDKIE-UHFFFAOYSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.76
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
CID 54912541
2-chloro-5-(4-hydroxy-3-methylphenyl)benzoic acid
CID 53219128
ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid
CID 143170449
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
2-chloro-5-(2-methylquinolin-6-yl)benzoic acid
CID 81229927
2-chloro-5-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882164
2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405271
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
5-(3-carboxy-5-methoxyphenyl)-2-chlorobenzoic acid
CID 53228184
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
2-chloro-4-phenylbenzoic acid
CID 21487426

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methylphenyl)benzoic acid;ethane?
The IUPAC name of 2-chloro-5-(4-methylphenyl)benzoic acid;ethane (CID 143170543) is 2-chloro-5-(4-methylphenyl)benzoic acid;ethane.
What is the SMILES notation for 2-chloro-5-(4-methylphenyl)benzoic acid;ethane?
The canonical SMILES for 2-chloro-5-(4-methylphenyl)benzoic acid;ethane is CC.Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-(4-methylphenyl)benzoic acid;ethane?
The InChIKey is CYHWWJCKNBDKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2.C2H6/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(8-11)14(16)17;1-2/h2-8H,1H3,(H,16,17);1-2H3.
What are the key properties of 2-chloro-5-(4-methylphenyl)benzoic acid;ethane?
2-chloro-5-(4-methylphenyl)benzoic acid;ethane has a molecular weight of 276.76 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylphenyl)benzoic acid;ethane is sourced from PubChem (CID 143170543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).