5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C28H28ClF4NO2 — CID 123735049

IUPAC5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CC(CC(=C)CC)C1OC(=O)N2C(c3cc(C(F)(F)F)ccc3-c3cc(Cl)ccc3F)CCCC12
InChIInChI=1S/C28H28ClF4NO2/c1-4-16(3)13-17(5-2)26-25-8-6-7-24(34(25)27(35)36-26)22-14-18(28(31,32)33)9-11-20(22)21-15-19(29)10-12-23(21)30/h5,9-12,14-15,17,24-26H,2-4,6-8,13H2,1H3
InChIKeyACSKGWIEYPNHNX-UHFFFAOYSA-N
MW521.98 g/mol
LogP8.74
Rot. Bonds7

About 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 123735049) has the molecular formula C28H28ClF4NO2 and a molecular weight of 521.98 g/mol. Its IUPAC name is 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID123735049
Molecular FormulaC28H28ClF4NO2
Molecular Weight521.98 g/mol
Exact Mass521.17
IUPAC Name5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CC(CC(=C)CC)C1OC(=O)N2C(c3cc(C(F)(F)F)ccc3-c3cc(Cl)ccc3F)CCCC12
InChIInChI=1S/C28H28ClF4NO2/c1-4-16(3)13-17(5-2)26-25-8-6-7-24(34(25)27(35)36-26)22-14-18(28(31,32)33)9-11-20(22)21-15-19(29)10-12-23(21)30/h5,9-12,14-15,17,24-26H,2-4,6-8,13H2,1H3
InChIKeyACSKGWIEYPNHNX-UHFFFAOYSA-N
XLogP8.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 123735049) is 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=CC(CC(=C)CC)C1OC(=O)N2C(c3cc(C(F)(F)F)ccc3-c3cc(Cl)ccc3F)CCCC12.
What is the InChIKey of 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is ACSKGWIEYPNHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF4NO2/c1-4-16(3)13-17(5-2)26-25-8-6-7-24(34(25)27(35)36-26)22-14-18(28(31,32)33)9-11-20(22)21-15-19(29)10-12-23(21)30/h5,9-12,14-15,17,24-26H,2-4,6-8,13H2,1H3.
What are the key properties of 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 521.98 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-1-(5-methylidenehept-1-en-3-yl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 123735049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).