(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one

C21H23F3O2 — CID 122662638

IUPAC(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(F)c(F)c(F)c2)OC1=O
InChIInChI=1S/C21H23F3O2/c1-13(2)6-4-7-14(3)8-5-9-15-12-19(26-21(15)25)16-10-17(22)20(24)18(23)11-16/h6,8,10-12,19H,4-5,7,9H2,1-3H3/b14-8+/t19-/m1/s1
InChIKeyYASPXAGKLJXETI-XOVNIXPASA-N
MW364.41 g/mol
LogP6.10
Rot. Bonds7

About (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one

(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one (PubChem CID 122662638) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one
PubChem CID122662638
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(F)c(F)c(F)c2)OC1=O
InChIInChI=1S/C21H23F3O2/c1-13(2)6-4-7-14(3)8-5-9-15-12-19(26-21(15)25)16-10-17(22)20(24)18(23)11-16/h6,8,10-12,19H,4-5,7,9H2,1-3H3/b14-8+/t19-/m1/s1
InChIKeyYASPXAGKLJXETI-XOVNIXPASA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one?
The IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one (CID 122662638) is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one is CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(F)c(F)c(F)c2)OC1=O.
What is the InChIKey of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one?
The InChIKey is YASPXAGKLJXETI-XOVNIXPASA-N. The full InChI is InChI=1S/C21H23F3O2/c1-13(2)6-4-7-14(3)8-5-9-15-12-19(26-21(15)25)16-10-17(22)20(24)18(23)11-16/h6,8,10-12,19H,4-5,7,9H2,1-3H3/b14-8+/t19-/m1/s1.
What are the key properties of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one?
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one has a molecular weight of 364.41 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one is sourced from PubChem (CID 122662638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).