[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate

C18H17N3O2 — CID 70197006

IUPAC[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)cc1
InChIInChI=1S/C18H17N3O2/c1-11-16(8-19)18(17(9-20)12(2)21-11)15-6-4-14(5-7-15)10-23-13(3)22/h4-7,18,21H,10H2,1-3H3
InChIKeyOHIVNRSVEFKLET-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.03
Rot. Bonds3

About [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate

[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate (PubChem CID 70197006) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate
PubChem CID70197006
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)cc1
InChIInChI=1S/C18H17N3O2/c1-11-16(8-19)18(17(9-20)12(2)21-11)15-6-4-14(5-7-15)10-23-13(3)22/h4-7,18,21H,10H2,1-3H3
InChIKeyOHIVNRSVEFKLET-UHFFFAOYSA-N
XLogP3.03
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate?
The IUPAC name of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate (CID 70197006) is [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate?
The canonical SMILES for [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate is CC(=O)OCc1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)cc1.
What is the InChIKey of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate?
The InChIKey is OHIVNRSVEFKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-16(8-19)18(17(9-20)12(2)21-11)15-6-4-14(5-7-15)10-23-13(3)22/h4-7,18,21H,10H2,1-3H3.
What are the key properties of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate?
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate has a molecular weight of 307.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate is sourced from PubChem (CID 70197006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).