5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid

C15H12Cl2O3 — CID 155146151

IUPAC5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid
SMILESCc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C15H12Cl2O3/c1-9-2-3-10(6-12(9)15(18)19)8-20-14-5-4-11(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyWMBWNZAZBVYDEM-UHFFFAOYSA-N
MW311.16 g/mol
LogP4.58
Rot. Bonds4

About 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid

5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid (PubChem CID 155146151) has the molecular formula C15H12Cl2O3 and a molecular weight of 311.16 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid
PubChem CID155146151
Molecular FormulaC15H12Cl2O3
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid
SMILESCc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C15H12Cl2O3/c1-9-2-3-10(6-12(9)15(18)19)8-20-14-5-4-11(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyWMBWNZAZBVYDEM-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid (CID 155146151) is 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid is Cc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid?
The InChIKey is WMBWNZAZBVYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3/c1-9-2-3-10(6-12(9)15(18)19)8-20-14-5-4-11(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid?
5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid has a molecular weight of 311.16 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenoxy)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 155146151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).