ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate

C22H26ClNO3 — CID 59384274

IUPACethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2cc(Cl)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C22H26ClNO3/c1-2-26-22(25)20-10-6-9-19(24-20)14-17-13-18(23)11-12-21(17)27-15-16-7-4-3-5-8-16/h6,9-13,16H,2-5,7-8,14-15H2,1H3
InChIKeyOPWXFRPWIAEKJV-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.46
Rot. Bonds7

About ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate

ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate (PubChem CID 59384274) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate
PubChem CID59384274
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Nameethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2cc(Cl)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C22H26ClNO3/c1-2-26-22(25)20-10-6-9-19(24-20)14-17-13-18(23)11-12-21(17)27-15-16-7-4-3-5-8-16/h6,9-13,16H,2-5,7-8,14-15H2,1H3
InChIKeyOPWXFRPWIAEKJV-UHFFFAOYSA-N
XLogP5.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate (CID 59384274) is ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(Cc2cc(Cl)ccc2OCC2CCCCC2)n1.
What is the InChIKey of ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is OPWXFRPWIAEKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-2-26-22(25)20-10-6-9-19(24-20)14-17-13-18(23)11-12-21(17)27-15-16-7-4-3-5-8-16/h6,9-13,16H,2-5,7-8,14-15H2,1H3.
What are the key properties of ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).