6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine

C29H40FN — CID 123203376

IUPAC6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine
SMILESC=C1CC=C(C(=C(C=CC(C)(C)C)c2cccc(C)c2F)C(C)C)N=C1CCCCC
InChIInChI=1S/C29H40FN/c1-9-10-11-15-25-21(4)16-17-26(31-25)27(20(2)3)23(18-19-29(6,7)8)24-14-12-13-22(5)28(24)30/h12-14,17-20H,4,9-11,15-16H2,1-3,5-8H3
InChIKeyGYBDLTIIURQHEZ-UHFFFAOYSA-N
MW421.64 g/mol
LogP9.01
Rot. Bonds8

About 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine

6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine (PubChem CID 123203376) has the molecular formula C29H40FN and a molecular weight of 421.64 g/mol. Its IUPAC name is 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine.

Molecular Properties

Compound Name6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine
PubChem CID123203376
Molecular FormulaC29H40FN
Molecular Weight421.64 g/mol
Exact Mass421.31
IUPAC Name6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine
SMILESC=C1CC=C(C(=C(C=CC(C)(C)C)c2cccc(C)c2F)C(C)C)N=C1CCCCC
InChIInChI=1S/C29H40FN/c1-9-10-11-15-25-21(4)16-17-26(31-25)27(20(2)3)23(18-19-29(6,7)8)24-14-12-13-22(5)28(24)30/h12-14,17-20H,4,9-11,15-16H2,1-3,5-8H3
InChIKeyGYBDLTIIURQHEZ-UHFFFAOYSA-N
XLogP9.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-[[4-(fluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-3aH-indole
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(3Z)-3-[(Z)-but-2-enylidene]-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-(2-fluorophenyl)-2-methylidenepyridine
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2-ethyl-5-(4-fluoro-3-methylphenyl)-3-propyl-2H-pyrrole
CID 123281096
6-(2-Fluorophenyl)-4-methyl-2,3-dimethylidenepyridine
CID 123287120
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(E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine
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1-(4-fluoro-3-methylphenyl)-N,3,4-trimethylpent-2-en-1-imine
CID 123777497
3-(4-Fluoro-3-methylphenyl)-1-methyl-6-methylidene-5-propan-2-ylpyridazine
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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine?
The IUPAC name of 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine (CID 123203376) is 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine.
What is the SMILES notation for 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine?
The canonical SMILES for 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine is C=C1CC=C(C(=C(C=CC(C)(C)C)c2cccc(C)c2F)C(C)C)N=C1CCCCC.
What is the InChIKey of 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine?
The InChIKey is GYBDLTIIURQHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN/c1-9-10-11-15-25-21(4)16-17-26(31-25)27(20(2)3)23(18-19-29(6,7)8)24-14-12-13-22(5)28(24)30/h12-14,17-20H,4,9-11,15-16H2,1-3,5-8H3.
What are the key properties of 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine?
6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine has a molecular weight of 421.64 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluoro-3-methylphenyl)-2,7,7-trimethylocta-3,5-dien-3-yl]-3-methylidene-2-pentyl-4H-pyridine is sourced from PubChem (CID 123203376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).