4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane

C24H32FNO2 — CID 142275060

IUPAC4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane
SMILESCC.CC/C(=C\C=C/CF)Cn1ccc(OCC2C=CC=CC=C2)c(C)c1=O
InChIInChI=1S/C22H26FNO2.C2H6/c1-3-19(10-8-9-14-23)16-24-15-13-21(18(2)22(24)25)26-17-20-11-6-4-5-7-12-20;1-2/h4-13,15,20H,3,14,16-17H2,1-2H3;1-2H3/b9-8-,19-10+;
InChIKeyLEJDDCIFZLHPHC-KVMMJNFZSA-N
MW385.52 g/mol
LogP5.72
Rot. Bonds8

About 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane

4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane (PubChem CID 142275060) has the molecular formula C24H32FNO2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane.

Molecular Properties

Compound Name4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane
PubChem CID142275060
Molecular FormulaC24H32FNO2
Molecular Weight385.52 g/mol
Exact Mass385.24
IUPAC Name4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane
SMILESCC.CC/C(=C\C=C/CF)Cn1ccc(OCC2C=CC=CC=C2)c(C)c1=O
InChIInChI=1S/C22H26FNO2.C2H6/c1-3-19(10-8-9-14-23)16-24-15-13-21(18(2)22(24)25)26-17-20-11-6-4-5-7-12-20;1-2/h4-13,15,20H,3,14,16-17H2,1-2H3;1-2H3/b9-8-,19-10+;
InChIKeyLEJDDCIFZLHPHC-KVMMJNFZSA-N
XLogP5.72
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane?
The IUPAC name of 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane (CID 142275060) is 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane.
What is the SMILES notation for 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane?
The canonical SMILES for 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane is CC.CC/C(=C\C=C/CF)Cn1ccc(OCC2C=CC=CC=C2)c(C)c1=O.
What is the InChIKey of 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane?
The InChIKey is LEJDDCIFZLHPHC-KVMMJNFZSA-N. The full InChI is InChI=1S/C22H26FNO2.C2H6/c1-3-19(10-8-9-14-23)16-24-15-13-21(18(2)22(24)25)26-17-20-11-6-4-5-7-12-20;1-2/h4-13,15,20H,3,14,16-17H2,1-2H3;1-2H3/b9-8-,19-10+;.
What are the key properties of 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane?
4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane has a molecular weight of 385.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one;ethane is sourced from PubChem (CID 142275060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).