2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine

C24H25N — CID 144588750

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine
SMILESC=C/C=C(\C=C)C1=NC(C2C=CC(C)=CC2)=CC(c2ccccc2)C1
InChIInChI=1S/C24H25N/c1-4-9-19(5-2)23-16-22(20-10-7-6-8-11-20)17-24(25-23)21-14-12-18(3)13-15-21/h4-14,17,21-22H,1-2,15-16H2,3H3/b19-9+
InChIKeyGNPHEGFLFZYLNT-DJKKODMXSA-N
MW327.47 g/mol
LogP6.32
Rot. Bonds5

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine

2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine (PubChem CID 144588750) has the molecular formula C24H25N and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine
PubChem CID144588750
Molecular FormulaC24H25N
Molecular Weight327.47 g/mol
Exact Mass327.20
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine
SMILESC=C/C=C(\C=C)C1=NC(C2C=CC(C)=CC2)=CC(c2ccccc2)C1
InChIInChI=1S/C24H25N/c1-4-9-19(5-2)23-16-22(20-10-7-6-8-11-20)17-24(25-23)21-14-12-18(3)13-15-21/h4-14,17,21-22H,1-2,15-16H2,3H3/b19-9+
InChIKeyGNPHEGFLFZYLNT-DJKKODMXSA-N
XLogP6.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine (CID 144588750) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine is C=C/C=C(\C=C)C1=NC(C2C=CC(C)=CC2)=CC(c2ccccc2)C1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine?
The InChIKey is GNPHEGFLFZYLNT-DJKKODMXSA-N. The full InChI is InChI=1S/C24H25N/c1-4-9-19(5-2)23-16-22(20-10-7-6-8-11-20)17-24(25-23)21-14-12-18(3)13-15-21/h4-14,17,21-22H,1-2,15-16H2,3H3/b19-9+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine?
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine has a molecular weight of 327.47 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-3,4-dihydropyridine is sourced from PubChem (CID 144588750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).