methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate

C21H15FN2O3 — CID 66995417

IUPACmethyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(F)c(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C21H15FN2O3/c1-26-21(25)15-7-8-24-19(11-15)16-9-17(12-23)20(18(22)10-16)27-13-14-5-3-2-4-6-14/h2-11H,13H2,1H3
InChIKeyWDSNJPVPZRULIM-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate

methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate (PubChem CID 66995417) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate
PubChem CID66995417
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Namemethyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(F)c(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C21H15FN2O3/c1-26-21(25)15-7-8-24-19(11-15)16-9-17(12-23)20(18(22)10-16)27-13-14-5-3-2-4-6-14/h2-11H,13H2,1H3
InChIKeyWDSNJPVPZRULIM-UHFFFAOYSA-N
XLogP4.12
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate (CID 66995417) is methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(F)c(OCc3ccccc3)c(C#N)c2)c1.
What is the InChIKey of methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The InChIKey is WDSNJPVPZRULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3/c1-26-21(25)15-7-8-24-19(11-15)16-9-17(12-23)20(18(22)10-16)27-13-14-5-3-2-4-6-14/h2-11H,13H2,1H3.
What are the key properties of methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate has a molecular weight of 362.36 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-5-fluoro-4-phenylmethoxyphenyl)pyridine-4-carboxylate is sourced from PubChem (CID 66995417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).