2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid

C15H13ClO3 — CID 117221957

IUPAC2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
SMILESCc1ccc(OCc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H13ClO3/c1-10-2-5-12(6-3-10)19-9-11-4-7-14(16)13(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyZGRGPAGVFUHCGE-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.93
Rot. Bonds4

About 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid

2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid (PubChem CID 117221957) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
PubChem CID117221957
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
SMILESCc1ccc(OCc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H13ClO3/c1-10-2-5-12(6-3-10)19-9-11-4-7-14(16)13(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyZGRGPAGVFUHCGE-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

2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
1-chloro-2-methoxy-4-[(4-methylphenoxy)methyl]benzene
CID 134244114
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid (CID 117221957) is 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid is Cc1ccc(OCc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid?
The InChIKey is ZGRGPAGVFUHCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-10-2-5-12(6-3-10)19-9-11-4-7-14(16)13(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid?
2-chloro-5-[(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 2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 117221957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).