4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

C17H12Cl3N3 — CID 43834973

IUPAC4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(/C=C(\Cl)c2ccc(Cl)c(Cl)c2)C(C#N)=C(C)N1
InChIInChI=1S/C17H12Cl3N3/c1-9-13(7-21)12(14(8-22)10(2)23-9)6-16(19)11-3-4-15(18)17(20)5-11/h3-6,12,23H,1-2H3/b16-6-
InChIKeyWLBHLJQYSGHQSF-SOFYXZRVSA-N
MW364.66 g/mol
LogP5.39
Rot. Bonds2

About 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 43834973) has the molecular formula C17H12Cl3N3 and a molecular weight of 364.66 g/mol. Its IUPAC name is 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID43834973
Molecular FormulaC17H12Cl3N3
Molecular Weight364.66 g/mol
Exact Mass363.01
IUPAC Name4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(/C=C(\Cl)c2ccc(Cl)c(Cl)c2)C(C#N)=C(C)N1
InChIInChI=1S/C17H12Cl3N3/c1-9-13(7-21)12(14(8-22)10(2)23-9)6-16(19)11-3-4-15(18)17(20)5-11/h3-6,12,23H,1-2H3/b16-6-
InChIKeyWLBHLJQYSGHQSF-SOFYXZRVSA-N
XLogP5.39
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 43834973) is 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(/C=C(\Cl)c2ccc(Cl)c(Cl)c2)C(C#N)=C(C)N1.
What is the InChIKey of 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is WLBHLJQYSGHQSF-SOFYXZRVSA-N. The full InChI is InChI=1S/C17H12Cl3N3/c1-9-13(7-21)12(14(8-22)10(2)23-9)6-16(19)11-3-4-15(18)17(20)5-11/h3-6,12,23H,1-2H3/b16-6-.
What are the key properties of 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 364.66 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-chloro-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 43834973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).