3-(2,6-dichlorophenyl)oxane-4-carboxylic acid

C12H12Cl2O3 — CID 169208325

IUPAC3-(2,6-dichlorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1CCOCC1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O3/c13-9-2-1-3-10(14)11(9)8-6-17-5-4-7(8)12(15)16/h1-3,7-8H,4-6H2,(H,15,16)
InChIKeyKTJJJWQFGBAUPE-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.20
Rot. Bonds2

About 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid

3-(2,6-dichlorophenyl)oxane-4-carboxylic acid (PubChem CID 169208325) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)oxane-4-carboxylic acid
PubChem CID169208325
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name3-(2,6-dichlorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1CCOCC1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2O3/c13-9-2-1-3-10(14)11(9)8-6-17-5-4-7(8)12(15)16/h1-3,7-8H,4-6H2,(H,15,16)
InChIKeyKTJJJWQFGBAUPE-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-phenylphenyl)oxane-4-carboxylic acid
CID 68541740
3-(4-hydroxyphenyl)oxane-4-carboxylic acid
CID 84788544
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
(4R)-3-hydroxyoxane-4-carboxylic acid
CID 156677456
2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid
CID 43810289
N-(2,3-dichlorophenyl)oxolane-3-carboxamide
CID 75921085
2-(2,6-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 63563601
2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid
CID 104818912
(3R,4R)-4-(3-fluorophenyl)oxane-3-carboxylic acid
CID 178190203
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
trans-(1R,2R)-2-(2,6-dichlorophenyl)cyclopropane-1-carboxamide
CID 95860606
2-(2,3-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 107307902

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid?
The IUPAC name of 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid (CID 169208325) is 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid?
The canonical SMILES for 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid is O=C(O)C1CCOCC1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid?
The InChIKey is KTJJJWQFGBAUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c13-9-2-1-3-10(14)11(9)8-6-17-5-4-7(8)12(15)16/h1-3,7-8H,4-6H2,(H,15,16).
What are the key properties of 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid?
3-(2,6-dichlorophenyl)oxane-4-carboxylic acid has a molecular weight of 275.13 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 169208325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).