(5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one

C20H23F3O2 — CID 154720829

IUPAC(5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one
SMILESCCCC1=C(CCC)[C@@](/C=C/C(F)(F)F)(c2ccc(C)cc2)OC1=O
InChIInChI=1S/C20H23F3O2/c1-4-6-16-17(7-5-2)19(25-18(16)24,12-13-20(21,22)23)15-10-8-14(3)9-11-15/h8-13H,4-7H2,1-3H3/b13-12+/t19-/m1/s1
InChIKeyPFCYMDHZGOFSOG-JXOMPUQVSA-N
MW352.40 g/mol
LogP5.76
Rot. Bonds6

About (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one

(5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one (PubChem CID 154720829) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one.

Molecular Properties

Compound Name(5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one
PubChem CID154720829
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name(5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one
SMILESCCCC1=C(CCC)[C@@](/C=C/C(F)(F)F)(c2ccc(C)cc2)OC1=O
InChIInChI=1S/C20H23F3O2/c1-4-6-16-17(7-5-2)19(25-18(16)24,12-13-20(21,22)23)15-10-8-14(3)9-11-15/h8-13H,4-7H2,1-3H3/b13-12+/t19-/m1/s1
InChIKeyPFCYMDHZGOFSOG-JXOMPUQVSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.76
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 (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one?
The IUPAC name of (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one (CID 154720829) is (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one.
What is the SMILES notation for (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one?
The canonical SMILES for (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one is CCCC1=C(CCC)[C@@](/C=C/C(F)(F)F)(c2ccc(C)cc2)OC1=O.
What is the InChIKey of (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one?
The InChIKey is PFCYMDHZGOFSOG-JXOMPUQVSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-4-6-16-17(7-5-2)19(25-18(16)24,12-13-20(21,22)23)15-10-8-14(3)9-11-15/h8-13H,4-7H2,1-3H3/b13-12+/t19-/m1/s1.
What are the key properties of (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one?
(5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one has a molecular weight of 352.40 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-methylphenyl)-3,4-dipropyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]furan-2-one is sourced from PubChem (CID 154720829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).