2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid

C12H13ClO4 — CID 106500594

IUPAC2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC2CCOC2)ccc1Cl
InChIInChI=1S/C12H13ClO4/c13-11-2-1-9(5-10(11)12(14)15)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H,14,15)
InChIKeyVYLQSWVOKIFJJH-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.45
Rot. Bonds4

About 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid

2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid (PubChem CID 106500594) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid
PubChem CID106500594
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC2CCOC2)ccc1Cl
InChIInChI=1S/C12H13ClO4/c13-11-2-1-9(5-10(11)12(14)15)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H,14,15)
InChIKeyVYLQSWVOKIFJJH-UHFFFAOYSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
5-(2-bicyclo[2.2.1]heptanylmethoxy)-2-chlorobenzoic acid
CID 106500780
6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid
CID 167867751
1-[4-(oxolan-3-ylmethoxy)phenyl]propan-2-one
CID 115495368
2-chloro-5-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 106500778
4-(oxolan-3-ylmethoxy)benzenesulfonyl fluoride
CID 166001005
3-[(4-iodophenoxy)methyl]oxolane
CID 60772514
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid?
The IUPAC name of 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid (CID 106500594) is 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid?
The canonical SMILES for 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid is O=C(O)c1cc(OCC2CCOC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid?
The InChIKey is VYLQSWVOKIFJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c13-11-2-1-9(5-10(11)12(14)15)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H,14,15).
What are the key properties of 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid?
2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 106500594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).