3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid

C15H12Cl2O3 — CID 155154195

IUPAC3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2O3/c1-9-2-3-10(15(18)19)6-11(9)8-20-14-5-4-12(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHLIOVJFLODAYQT-UHFFFAOYSA-N
MW311.16 g/mol
LogP4.58
Rot. Bonds4

About 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid

3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid (PubChem CID 155154195) has the molecular formula C15H12Cl2O3 and a molecular weight of 311.16 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid
PubChem CID155154195
Molecular FormulaC15H12Cl2O3
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2O3/c1-9-2-3-10(15(18)19)6-11(9)8-20-14-5-4-12(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHLIOVJFLODAYQT-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 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid (CID 155154195) is 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1COc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid?
The InChIKey is HLIOVJFLODAYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3/c1-9-2-3-10(15(18)19)6-11(9)8-20-14-5-4-12(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid?
3-[(2,4-dichlorophenoxy)methyl]-4-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 3-[(2,4-dichlorophenoxy)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 155154195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).