(4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate

C19H18N2O3 — CID 75518661

IUPAC(4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate
SMILESN#CC1(COC(=O)c2cncc(-c3ccccc3)c2)CCOCC1
InChIInChI=1S/C19H18N2O3/c20-13-19(6-8-23-9-7-19)14-24-18(22)17-10-16(11-21-12-17)15-4-2-1-3-5-15/h1-5,10-12H,6-9,14H2
InChIKeyYFBBSEWDKAZFGZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.23
Rot. Bonds4

About (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate

(4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate (PubChem CID 75518661) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate
PubChem CID75518661
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate
SMILESN#CC1(COC(=O)c2cncc(-c3ccccc3)c2)CCOCC1
InChIInChI=1S/C19H18N2O3/c20-13-19(6-8-23-9-7-19)14-24-18(22)17-10-16(11-21-12-17)15-4-2-1-3-5-15/h1-5,10-12H,6-9,14H2
InChIKeyYFBBSEWDKAZFGZ-UHFFFAOYSA-N
XLogP3.23
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate?
The IUPAC name of (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate (CID 75518661) is (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate.
What is the SMILES notation for (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate?
The canonical SMILES for (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate is N#CC1(COC(=O)c2cncc(-c3ccccc3)c2)CCOCC1.
What is the InChIKey of (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate?
The InChIKey is YFBBSEWDKAZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-13-19(6-8-23-9-7-19)14-24-18(22)17-10-16(11-21-12-17)15-4-2-1-3-5-15/h1-5,10-12H,6-9,14H2.
What are the key properties of (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate?
(4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate is sourced from PubChem (CID 75518661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).