2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid

C16H15ClO3 — CID 53228137

IUPAC2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid
SMILESCCOc1ccc(-c2cccc(C)c2C(=O)O)c(Cl)c1
InChIInChI=1S/C16H15ClO3/c1-3-20-11-7-8-12(14(17)9-11)13-6-4-5-10(2)15(13)16(18)19/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyAEYXHQHUWXSODW-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.41
Rot. Bonds4

About 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid

2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid (PubChem CID 53228137) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid
PubChem CID53228137
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid
SMILESCCOc1ccc(-c2cccc(C)c2C(=O)O)c(Cl)c1
InChIInChI=1S/C16H15ClO3/c1-3-20-11-7-8-12(14(17)9-11)13-6-4-5-10(2)15(13)16(18)19/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyAEYXHQHUWXSODW-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid?
The IUPAC name of 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid (CID 53228137) is 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid?
The canonical SMILES for 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid is CCOc1ccc(-c2cccc(C)c2C(=O)O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid?
The InChIKey is AEYXHQHUWXSODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-3-20-11-7-8-12(14(17)9-11)13-6-4-5-10(2)15(13)16(18)19/h4-9H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid?
2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid has a molecular weight of 290.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid is sourced from PubChem (CID 53228137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).