3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile

C20H18N2O — CID 174900088

IUPAC3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile
SMILESCOc1ccc(C2=C(Cc3cccc(C#N)c3)C=NCC2)cc1
InChIInChI=1S/C20H18N2O/c1-23-19-7-5-17(6-8-19)20-9-10-22-14-18(20)12-15-3-2-4-16(11-15)13-21/h2-8,11,14H,9-10,12H2,1H3
InChIKeyDVBKVZLGFJYLDU-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.04
Rot. Bonds4

About 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile

3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile (PubChem CID 174900088) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile
PubChem CID174900088
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile
SMILESCOc1ccc(C2=C(Cc3cccc(C#N)c3)C=NCC2)cc1
InChIInChI=1S/C20H18N2O/c1-23-19-7-5-17(6-8-19)20-9-10-22-14-18(20)12-15-3-2-4-16(11-15)13-21/h2-8,11,14H,9-10,12H2,1H3
InChIKeyDVBKVZLGFJYLDU-UHFFFAOYSA-N
XLogP4.04
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile (CID 174900088) is 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile is COc1ccc(C2=C(Cc3cccc(C#N)c3)C=NCC2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The InChIKey is DVBKVZLGFJYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-23-19-7-5-17(6-8-19)20-9-10-22-14-18(20)12-15-3-2-4-16(11-15)13-21/h2-8,11,14H,9-10,12H2,1H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 174900088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).