4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H16ClNO4 — CID 106497759

IUPAC4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cl)cccc1OCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H16ClNO4/c16-12-2-1-3-13(11(12)8-17)21-9-15(20)6-4-10(5-7-15)14(18)19/h1-3,10,20H,4-7,9H2,(H,18,19)
InChIKeyMWGLXCCFDWROJE-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.60
Rot. Bonds4

About 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106497759) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106497759
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cl)cccc1OCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H16ClNO4/c16-12-2-1-3-13(11(12)8-17)21-9-15(20)6-4-10(5-7-15)14(18)19/h1-3,10,20H,4-7,9H2,(H,18,19)
InChIKeyMWGLXCCFDWROJE-UHFFFAOYSA-N
XLogP2.60
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497181
2-chloro-6-phenacyloxybenzonitrile
CID 113277419
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497752
2-chloro-6-[2-(2-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323691
2-chloro-6-(2-cyclobutylethoxy)benzonitrile
CID 106201553
2-chloro-6-(3-methoxy-2-oxopropoxy)benzonitrile
CID 107508195
4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
CID 113277276
4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497411
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
2-chloro-6-(2-cyclohexylethoxy)benzonitrile
CID 114191198
2-chloro-6-[2-(4-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323687

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106497759) is 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is N#Cc1c(Cl)cccc1OCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is MWGLXCCFDWROJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c16-12-2-1-3-13(11(12)8-17)21-9-15(20)6-4-10(5-7-15)14(18)19/h1-3,10,20H,4-7,9H2,(H,18,19).
What are the key properties of 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106497759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).