trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid

C13H14Cl2O3 — CID 68673143

IUPACtrans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C13H14Cl2O3/c14-9-5-4-8(7-10(9)15)13(12(17)18)6-2-1-3-11(13)16/h4-5,7,11,16H,1-3,6H2,(H,17,18)/t11-,13-/m1/s1
InChIKeyYPYUGYJDMFLOIL-DGCLKSJQSA-N
MW289.16 g/mol
LogP3.25
Rot. Bonds2

About trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid

trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid (PubChem CID 68673143) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
PubChem CID68673143
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Nametrans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O
InChIInChI=1S/C13H14Cl2O3/c14-9-5-4-8(7-10(9)15)13(12(17)18)6-2-1-3-11(13)16/h4-5,7,11,16H,1-3,6H2,(H,17,18)/t11-,13-/m1/s1
InChIKeyYPYUGYJDMFLOIL-DGCLKSJQSA-N
XLogP3.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Dichlorophenylacetic acid
CID 79874
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
(R)-(3,4-Dichloro-phenyl)-(R)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9796441
(R)-(3,4-Dichloro-phenyl)-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9814918
(S)-(3,4-Dichloro-phenyl)-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9861237
1-(3,4-Dichlorophenyl)cyclopropanecarboxylic acid
CID 575534
Benzenepropanoic acid, 3,4-dichloro-alpha-hydroxy-
CID 111434
(S)-(3,4-Dichloro-phenyl)-(R)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9857586
Cyclohexyl-(3,4-dichloro-phenyl)-acetic acid methyl ester
CID 10891958
3-(3,4-Dichlorophenyl)-3-phenylpropionic acid
CID 3018921
2-(4-Chlorophenyl)-3-hydroxypropanoic acid
CID 12606310
1-(3,4-Dichlorophenyl)cyclobutane-1-carboxylic acid
CID 13083381

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid (CID 68673143) is trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid is O=C(O)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is YPYUGYJDMFLOIL-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c14-9-5-4-8(7-10(9)15)13(12(17)18)6-2-1-3-11(13)16/h4-5,7,11,16H,1-3,6H2,(H,17,18)/t11-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 289.16 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 68673143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).