6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine

C26H26FNO — CID 145145124

IUPAC6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine
SMILESCC/C=C(\C=C=C1C=C=CC(c2ccc(F)cc2C)=CC1)COC1=CC=CCN1
InChIInChI=1S/C26H26FNO/c1-3-7-22(19-29-26-10-4-5-17-28-26)12-11-21-8-6-9-23(14-13-21)25-16-15-24(27)18-20(25)2/h4-5,7-10,12,14-16,18,28H,3,13,17,19H2,1-2H3/b22-7+
InChIKeyMARYOLGXMGGYQC-QPJQQBGISA-N
MW387.50 g/mol
LogP6.07
Rot. Bonds6

About 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine

6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine (PubChem CID 145145124) has the molecular formula C26H26FNO and a molecular weight of 387.50 g/mol. Its IUPAC name is 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine.

Molecular Properties

Compound Name6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine
PubChem CID145145124
Molecular FormulaC26H26FNO
Molecular Weight387.50 g/mol
Exact Mass387.20
IUPAC Name6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine
SMILESCC/C=C(\C=C=C1C=C=CC(c2ccc(F)cc2C)=CC1)COC1=CC=CCN1
InChIInChI=1S/C26H26FNO/c1-3-7-22(19-29-26-10-4-5-17-28-26)12-11-21-8-6-9-23(14-13-21)25-16-15-24(27)18-20(25)2/h4-5,7-10,12,14-16,18,28H,3,13,17,19H2,1-2H3/b22-7+
InChIKeyMARYOLGXMGGYQC-QPJQQBGISA-N
XLogP6.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine?
The IUPAC name of 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine (CID 145145124) is 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine.
What is the SMILES notation for 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine?
The canonical SMILES for 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine is CC/C=C(\C=C=C1C=C=CC(c2ccc(F)cc2C)=CC1)COC1=CC=CCN1.
What is the InChIKey of 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine?
The InChIKey is MARYOLGXMGGYQC-QPJQQBGISA-N. The full InChI is InChI=1S/C26H26FNO/c1-3-7-22(19-29-26-10-4-5-17-28-26)12-11-21-8-6-9-23(14-13-21)25-16-15-24(27)18-20(25)2/h4-5,7-10,12,14-16,18,28H,3,13,17,19H2,1-2H3/b22-7+.
What are the key properties of 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine?
6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine has a molecular weight of 387.50 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-[5-(4-fluoro-2-methylphenyl)cyclohepta-2,3,5-trien-1-ylidene]ethenyl]pent-2-enoxy]-1,2-dihydropyridine is sourced from PubChem (CID 145145124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).