3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one

C28H29F2NO4 — CID 139552150

IUPAC3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one
SMILESCC/C=C(/C=C\c1cn(-c2ccc(OC)cc2)c(=O)c(-c2ccc(OC(F)F)cc2)c1C)OCC
InChIInChI=1S/C28H29F2NO4/c1-5-7-24(34-6-2)13-10-21-18-31(22-11-16-23(33-4)17-12-22)27(32)26(19(21)3)20-8-14-25(15-9-20)35-28(29)30/h7-18,28H,5-6H2,1-4H3/b13-10-,24-7-
InChIKeyRTWHIWKQUOIHQE-GSAGFOKXSA-N
MW481.54 g/mol
LogP6.77
Rot. Bonds10

About 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one

3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one (PubChem CID 139552150) has the molecular formula C28H29F2NO4 and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one
PubChem CID139552150
Molecular FormulaC28H29F2NO4
Molecular Weight481.54 g/mol
Exact Mass481.21
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one
SMILESCC/C=C(/C=C\c1cn(-c2ccc(OC)cc2)c(=O)c(-c2ccc(OC(F)F)cc2)c1C)OCC
InChIInChI=1S/C28H29F2NO4/c1-5-7-24(34-6-2)13-10-21-18-31(22-11-16-23(33-4)17-12-22)27(32)26(19(21)3)20-8-14-25(15-9-20)35-28(29)30/h7-18,28H,5-6H2,1-4H3/b13-10-,24-7-
InChIKeyRTWHIWKQUOIHQE-GSAGFOKXSA-N
XLogP6.77
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one (CID 139552150) is 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one is CC/C=C(/C=C\c1cn(-c2ccc(OC)cc2)c(=O)c(-c2ccc(OC(F)F)cc2)c1C)OCC.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one?
The InChIKey is RTWHIWKQUOIHQE-GSAGFOKXSA-N. The full InChI is InChI=1S/C28H29F2NO4/c1-5-7-24(34-6-2)13-10-21-18-31(22-11-16-23(33-4)17-12-22)27(32)26(19(21)3)20-8-14-25(15-9-20)35-28(29)30/h7-18,28H,5-6H2,1-4H3/b13-10-,24-7-.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one?
3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one has a molecular weight of 481.54 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one is sourced from PubChem (CID 139552150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).