2-chloro-5-(oxan-4-ylmethoxy)benzoic acid

C13H15ClO4 — CID 106500528

IUPAC2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC2CCOCC2)ccc1Cl
InChIInChI=1S/C13H15ClO4/c14-12-2-1-10(7-11(12)13(15)16)18-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIHNPSBHRBGLQPE-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.84
Rot. Bonds4

About 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid

2-chloro-5-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 106500528) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
PubChem CID106500528
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC2CCOCC2)ccc1Cl
InChIInChI=1S/C13H15ClO4/c14-12-2-1-10(7-11(12)13(15)16)18-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIHNPSBHRBGLQPE-UHFFFAOYSA-N
XLogP2.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid
CID 106500594
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
CID 104613309
2-chloro-4-(oxan-4-ylmethoxy)aniline
CID 62384730
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
5-(2-bicyclo[2.2.1]heptanylmethoxy)-2-chlorobenzoic acid
CID 106500780
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
2-chloro-5-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 106500778
2-amino-2-(3,4-dichlorophenyl)-1-[4-(oxan-4-ylmethoxy)phenyl]ethanol
CID 75228946
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
[6-(oxan-4-ylmethoxy)naphthalen-2-yl]boronic acid
CID 62386802
2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 106500687

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid (CID 106500528) is 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid is O=C(O)c1cc(OCC2CCOCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is IHNPSBHRBGLQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c14-12-2-1-10(7-11(12)13(15)16)18-8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16).
What are the key properties of 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid?
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 270.71 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 106500528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).