4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

C21H16ClN3 — CID 53497639

IUPAC4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(/C=C(/Cl)c2ccc3ccccc3c2)C(C#N)=C(C)N1
InChIInChI=1S/C21H16ClN3/c1-13-19(11-23)18(20(12-24)14(2)25-13)10-21(22)17-8-7-15-5-3-4-6-16(15)9-17/h3-10,18,25H,1-2H3/b21-10+
InChIKeyXAXBPPFLJOEOLN-UFFVCSGVSA-N
MW345.83 g/mol
LogP5.23
Rot. Bonds2

About 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 53497639) has the molecular formula C21H16ClN3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID53497639
Molecular FormulaC21H16ClN3
Molecular Weight345.83 g/mol
Exact Mass345.10
IUPAC Name4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(/C=C(/Cl)c2ccc3ccccc3c2)C(C#N)=C(C)N1
InChIInChI=1S/C21H16ClN3/c1-13-19(11-23)18(20(12-24)14(2)25-13)10-21(22)17-8-7-15-5-3-4-6-16(15)9-17/h3-10,18,25H,1-2H3/b21-10+
InChIKeyXAXBPPFLJOEOLN-UFFVCSGVSA-N
XLogP5.23
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 53497639) is 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(/C=C(/Cl)c2ccc3ccccc3c2)C(C#N)=C(C)N1.
What is the InChIKey of 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is XAXBPPFLJOEOLN-UFFVCSGVSA-N. The full InChI is InChI=1S/C21H16ClN3/c1-13-19(11-23)18(20(12-24)14(2)25-13)10-21(22)17-8-7-15-5-3-4-6-16(15)9-17/h3-10,18,25H,1-2H3/b21-10+.
What are the key properties of 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 345.83 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 53497639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).