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

C12H12Cl2O3 — CID 43164279

IUPAC4-(3,4-dichlorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C12H12Cl2O3/c13-9-2-1-8(7-10(9)14)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeyQVJFWSGSHCYXQT-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.13
Rot. Bonds2

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

4-(3,4-dichlorophenyl)oxane-4-carboxylic acid (PubChem CID 43164279) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)oxane-4-carboxylic acid
PubChem CID43164279
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name4-(3,4-dichlorophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C12H12Cl2O3/c13-9-2-1-8(7-10(9)14)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeyQVJFWSGSHCYXQT-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-3-phenylcyclobutane-1-carboxylic acid
CID 65017318
4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid
CID 96790013
4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid
CID 63033334
1-(3,4-dichlorophenyl)cyclobutane-1-carbohydrazide
CID 116844354
1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 105424422
4-(3,4-dichlorophenyl)oxane-4-carbonitrile
CID 43164277
2-(3-chlorophenyl)-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 65006156
(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628468
1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117430133
1-(3-chloro-4-piperidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117474090
1-(1,3-dihydro-2-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 59129550
3-(4-hydroxyphenyl)oxolane-3-carboxylic acid
CID 83820385

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid (CID 43164279) is 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid is O=C(O)C1(c2ccc(Cl)c(Cl)c2)CCOCC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid?
The InChIKey is QVJFWSGSHCYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c13-9-2-1-8(7-10(9)14)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid?
4-(3,4-dichlorophenyl)oxane-4-carboxylic acid has a molecular weight of 275.13 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 43164279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).