3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid

C15H13ClO3 — CID 62669913

IUPAC3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
SMILESCc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C15H13ClO3/c1-10-5-6-14(13(16)7-10)19-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyTUZBUPDGVWNVJX-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.93
Rot. Bonds4

About 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid

3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid (PubChem CID 62669913) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
PubChem CID62669913
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
SMILESCc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C15H13ClO3/c1-10-5-6-14(13(16)7-10)19-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyTUZBUPDGVWNVJX-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
[3-[(2-chloro-4-methylphenoxy)methyl]phenyl]methanamine
CID 62669892
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 113435752
3-[(2-bromo-4-methylphenoxy)methyl]benzamide
CID 28602474
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
4-amino-3-[(3-methylphenyl)methoxy]benzoic acid
CID 43379889
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid (CID 62669913) is 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid is Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid?
The InChIKey is TUZBUPDGVWNVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-10-5-6-14(13(16)7-10)19-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid?
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 62669913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).