3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid

C13H14Cl2O3 — CID 55150319

IUPAC3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)c(Cl)c2)CCCOC1
InChIInChI=1S/C13H14Cl2O3/c14-10-3-2-9(6-11(10)15)7-13(12(16)17)4-1-5-18-8-13/h2-3,6H,1,4-5,7-8H2,(H,16,17)
InChIKeyYLKXWELLPJCKDB-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.42
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid

3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid (PubChem CID 55150319) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
PubChem CID55150319
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Name3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)c(Cl)c2)CCCOC1
InChIInChI=1S/C13H14Cl2O3/c14-10-3-2-9(6-11(10)15)7-13(12(16)17)4-1-5-18-8-13/h2-3,6H,1,4-5,7-8H2,(H,16,17)
InChIKeyYLKXWELLPJCKDB-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(quinolin-6-ylmethyl)oxane-3-carboxylic acid
CID 103719490
3-[(4,6-dichloro-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 114113234
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65394071
3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991855
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
3-[(3,4-dichlorophenyl)methyl]oxolan-3-ol
CID 65145994
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955
1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 165484489
(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 7145473
3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
CID 103719445

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid (CID 55150319) is 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)c(Cl)c2)CCCOC1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid?
The InChIKey is YLKXWELLPJCKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c14-10-3-2-9(6-11(10)15)7-13(12(16)17)4-1-5-18-8-13/h2-3,6H,1,4-5,7-8H2,(H,16,17).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid?
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid has a molecular weight of 289.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 55150319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).