3-[(2,6-dichlorophenoxy)methyl]benzoic acid

C14H10Cl2O3 — CID 19619632

IUPAC3-[(2,6-dichlorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H10Cl2O3/c15-11-5-2-6-12(16)13(11)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyTXMGWTHOZURRGB-UHFFFAOYSA-N
MW297.14 g/mol
LogP4.27
Rot. Bonds4

About 3-[(2,6-dichlorophenoxy)methyl]benzoic acid

3-[(2,6-dichlorophenoxy)methyl]benzoic acid (PubChem CID 19619632) has the molecular formula C14H10Cl2O3 and a molecular weight of 297.14 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenoxy)methyl]benzoic acid
PubChem CID19619632
Molecular FormulaC14H10Cl2O3
Molecular Weight297.14 g/mol
Exact Mass296.00
IUPAC Name3-[(2,6-dichlorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H10Cl2O3/c15-11-5-2-6-12(16)13(11)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyTXMGWTHOZURRGB-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
3-[(2,4,6-trichlorophenoxy)methyl]benzoate
CID 7015973
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-[(4-amino-2,6-dichlorophenoxy)methyl]benzamide
CID 43351625
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 99976386
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
CID 115279690
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2,6-dichlorophenoxy)methyl]benzoic acid (CID 19619632) is 3-[(2,6-dichlorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2,6-dichlorophenoxy)methyl]benzoic acid is O=C(O)c1cccc(COc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[(2,6-dichlorophenoxy)methyl]benzoic acid?
The InChIKey is TXMGWTHOZURRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O3/c15-11-5-2-6-12(16)13(11)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(2,6-dichlorophenoxy)methyl]benzoic acid?
3-[(2,6-dichlorophenoxy)methyl]benzoic acid has a molecular weight of 297.14 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 19619632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).