5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine

C23H30FNO — CID 166806504

IUPAC5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine
SMILESC/C=C(C)\C(=C/CC(C)CCF)OC1=c2c(C)cnc(C)c2=CC=CC1
InChIInChI=1S/C23H30FNO/c1-6-17(3)21(12-11-16(2)13-14-24)26-22-10-8-7-9-20-19(5)25-15-18(4)23(20)22/h6-9,12,15-16H,10-11,13-14H2,1-5H3/b17-6-,21-12+
InChIKeyXLZSKTLEOCRKKW-DSQWMKHUSA-N
MW355.50 g/mol
LogP4.80
Rot. Bonds7

About 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine

5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine (PubChem CID 166806504) has the molecular formula C23H30FNO and a molecular weight of 355.50 g/mol. Its IUPAC name is 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine.

Molecular Properties

Compound Name5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine
PubChem CID166806504
Molecular FormulaC23H30FNO
Molecular Weight355.50 g/mol
Exact Mass355.23
IUPAC Name5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine
SMILESC/C=C(C)\C(=C/CC(C)CCF)OC1=c2c(C)cnc(C)c2=CC=CC1
InChIInChI=1S/C23H30FNO/c1-6-17(3)21(12-11-16(2)13-14-24)26-22-10-8-7-9-20-19(5)25-15-18(4)23(20)22/h6-9,12,15-16H,10-11,13-14H2,1-5H3/b17-6-,21-12+
InChIKeyXLZSKTLEOCRKKW-DSQWMKHUSA-N
XLogP4.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine?
The IUPAC name of 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine (CID 166806504) is 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine.
What is the SMILES notation for 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine?
The canonical SMILES for 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine is C/C=C(C)\C(=C/CC(C)CCF)OC1=c2c(C)cnc(C)c2=CC=CC1.
What is the InChIKey of 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine?
The InChIKey is XLZSKTLEOCRKKW-DSQWMKHUSA-N. The full InChI is InChI=1S/C23H30FNO/c1-6-17(3)21(12-11-16(2)13-14-24)26-22-10-8-7-9-20-19(5)25-15-18(4)23(20)22/h6-9,12,15-16H,10-11,13-14H2,1-5H3/b17-6-,21-12+.
What are the key properties of 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine?
5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine has a molecular weight of 355.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine is sourced from PubChem (CID 166806504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).