(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one

C24H21F3O2 — CID 71619391

IUPAC(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCOc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)C3C2[C@@H]2CC[C@H]3C2)cc1
InChIInChI=1S/C24H21F3O2/c1-29-18-10-6-13(7-11-18)19-20-15-2-3-16(12-15)22(20)23(28)21(19)14-4-8-17(9-5-14)24(25,26)27/h4-11,15-16,20,22H,2-3,12H2,1H3/t15-,16+,20?,22?/m1/s1
InChIKeyLHFNWNZEUMMAQU-NSHQJVHBSA-N
MW398.42 g/mol
LogP5.87
Rot. Bonds3

About (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 71619391) has the molecular formula C24H21F3O2 and a molecular weight of 398.42 g/mol. Its IUPAC name is (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID71619391
Molecular FormulaC24H21F3O2
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCOc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)C3C2[C@@H]2CC[C@H]3C2)cc1
InChIInChI=1S/C24H21F3O2/c1-29-18-10-6-13(7-11-18)19-20-15-2-3-16(12-15)22(20)23(28)21(19)14-4-8-17(9-5-14)24(25,26)27/h4-11,15-16,20,22H,2-3,12H2,1H3/t15-,16+,20?,22?/m1/s1
InChIKeyLHFNWNZEUMMAQU-NSHQJVHBSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one (CID 71619391) is (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one is COc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)C3C2[C@@H]2CC[C@H]3C2)cc1.
What is the InChIKey of (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is LHFNWNZEUMMAQU-NSHQJVHBSA-N. The full InChI is InChI=1S/C24H21F3O2/c1-29-18-10-6-13(7-11-18)19-20-15-2-3-16(12-15)22(20)23(28)21(19)14-4-8-17(9-5-14)24(25,26)27/h4-11,15-16,20,22H,2-3,12H2,1H3/t15-,16+,20?,22?/m1/s1.
What are the key properties of (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 398.42 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 71619391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).