4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C30H24F9NO3 — CID 122362741

IUPAC4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C30H24F9NO3/c1-18-3-5-19(6-4-18)24-17-27(29(34,35)36,21-9-13-22(14-10-21)42-16-2-15-28(31,32)33)40-26(41)25(24)20-7-11-23(12-8-20)43-30(37,38)39/h3-14H,2,15-17H2,1H3,(H,40,41)
InChIKeyDGAUUMYBINSHPH-UHFFFAOYSA-N
MW617.51 g/mol
LogP8.50
Rot. Bonds8

About 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 122362741) has the molecular formula C30H24F9NO3 and a molecular weight of 617.51 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID122362741
Molecular FormulaC30H24F9NO3
Molecular Weight617.51 g/mol
Exact Mass617.16
IUPAC Name4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C30H24F9NO3/c1-18-3-5-19(6-4-18)24-17-27(29(34,35)36,21-9-13-22(14-10-21)42-16-2-15-28(31,32)33)40-26(41)25(24)20-7-11-23(12-8-20)43-30(37,38)39/h3-14H,2,15-17H2,1H3,(H,40,41)
InChIKeyDGAUUMYBINSHPH-UHFFFAOYSA-N
XLogP8.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.51
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 122362741) is 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cc1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is DGAUUMYBINSHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F9NO3/c1-18-3-5-19(6-4-18)24-17-27(29(34,35)36,21-9-13-22(14-10-21)42-16-2-15-28(31,32)33)40-26(41)25(24)20-7-11-23(12-8-20)43-30(37,38)39/h3-14H,2,15-17H2,1H3,(H,40,41).
What are the key properties of 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 617.51 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 122362741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).