3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid

C13H10ClNO3 — CID 112612042

IUPAC3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCc1ccncc1
InChIInChI=1S/C13H10ClNO3/c14-11-3-1-2-10(13(16)17)12(11)18-8-9-4-6-15-7-5-9/h1-7H,8H2,(H,16,17)
InChIKeyUNEIFVVCMSZKRA-UHFFFAOYSA-N
MW263.68 g/mol
LogP3.01
Rot. Bonds4

About 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid

3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid (PubChem CID 112612042) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid
PubChem CID112612042
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCc1ccncc1
InChIInChI=1S/C13H10ClNO3/c14-11-3-1-2-10(13(16)17)12(11)18-8-9-4-6-15-7-5-9/h1-7H,8H2,(H,16,17)
InChIKeyUNEIFVVCMSZKRA-UHFFFAOYSA-N
XLogP3.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
3-chloro-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 114930306
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
3-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 112612002
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
3-chloro-2-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616219
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 115955919
4-chloro-2-fluoro-3-phenylmethoxybenzoic acid
CID 164891597
3-chloro-2-heptoxybenzoic acid
CID 112611877

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid?
The IUPAC name of 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid (CID 112612042) is 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid?
The canonical SMILES for 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid is O=C(O)c1cccc(Cl)c1OCc1ccncc1.
What is the InChIKey of 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid?
The InChIKey is UNEIFVVCMSZKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c14-11-3-1-2-10(13(16)17)12(11)18-8-9-4-6-15-7-5-9/h1-7H,8H2,(H,16,17).
What are the key properties of 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid?
3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid has a molecular weight of 263.68 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 112612042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).