4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid

C21H22N2O4 — CID 118710542

IUPAC4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OCc1ccncc1
InChIInChI=1S/C21H22N2O4/c1-26-18-3-2-17(12-19(18)27-13-15-6-10-23-11-7-15)21(14-22)8-4-16(5-9-21)20(24)25/h2-3,6-7,10-12,16H,4-5,8-9,13H2,1H3,(H,24,25)
InChIKeyOMTGEKJRJZRHCF-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.71
Rot. Bonds6

About 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid

4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 118710542) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid
PubChem CID118710542
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OCc1ccncc1
InChIInChI=1S/C21H22N2O4/c1-26-18-3-2-17(12-19(18)27-13-15-6-10-23-11-7-15)21(14-22)8-4-16(5-9-21)20(24)25/h2-3,6-7,10-12,16H,4-5,8-9,13H2,1H3,(H,24,25)
InChIKeyOMTGEKJRJZRHCF-UHFFFAOYSA-N
XLogP3.71
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid (CID 118710542) is 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid is COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OCc1ccncc1.
What is the InChIKey of 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is OMTGEKJRJZRHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-18-3-2-17(12-19(18)27-13-15-6-10-23-11-7-15)21(14-22)8-4-16(5-9-21)20(24)25/h2-3,6-7,10-12,16H,4-5,8-9,13H2,1H3,(H,24,25).
What are the key properties of 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid?
4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118710542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).