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

C22H26FNO2 — CID 142275061

IUPAC4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one
SMILESCC/C(=C\C=C/CF)Cn1ccc(OCC2C=CC=CC=C2)c(C)c1=O
InChIInChI=1S/C22H26FNO2/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/h4-13,15,20H,3,14,16-17H2,1-2H3/b9-8-,19-10+
InChIKeyPYECCRCOKFTAGW-NZOAASKNSA-N
MW355.45 g/mol
LogP4.70
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

4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one (PubChem CID 142275061) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 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.

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
PubChem CID142275061
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one
SMILESCC/C(=C\C=C/CF)Cn1ccc(OCC2C=CC=CC=C2)c(C)c1=O
InChIInChI=1S/C22H26FNO2/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/h4-13,15,20H,3,14,16-17H2,1-2H3/b9-8-,19-10+
InChIKeyPYECCRCOKFTAGW-NZOAASKNSA-N
XLogP4.70
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.70
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?
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 (CID 142275061) is 4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one.
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?
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 is 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?
The InChIKey is PYECCRCOKFTAGW-NZOAASKNSA-N. The full InChI is InChI=1S/C22H26FNO2/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/h4-13,15,20H,3,14,16-17H2,1-2H3/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?
4-(cyclohepta-2,4,6-trien-1-ylmethoxy)-1-[(2E,4Z)-2-ethyl-6-fluorohexa-2,4-dienyl]-3-methylpyridin-2-one has a molecular weight of 355.45 g/mol, XLogP of 4.70, 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 is sourced from PubChem (CID 142275061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).