(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene

C25H22F2O — CID 132517954

IUPAC(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
SMILESFc1cc(F)cc([C@@H]2OCC[C@@H]3Cc4ccccc4[C@H](c4ccccc4)[C@H]32)c1
InChIInChI=1S/C25H22F2O/c26-20-13-19(14-21(27)15-20)25-24-18(10-11-28-25)12-17-8-4-5-9-22(17)23(24)16-6-2-1-3-7-16/h1-9,13-15,18,23-25H,10-12H2/t18-,23+,24+,25+/m1/s1
InChIKeyWRGNCUFKWANBIH-DNQHQPOYSA-N
MW376.45 g/mol
LogP6.05
Rot. Bonds2

About (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene

(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene (PubChem CID 132517954) has the molecular formula C25H22F2O and a molecular weight of 376.45 g/mol. Its IUPAC name is (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene.

Molecular Properties

Compound Name(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
PubChem CID132517954
Molecular FormulaC25H22F2O
Molecular Weight376.45 g/mol
Exact Mass376.16
IUPAC Name(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
SMILESFc1cc(F)cc([C@@H]2OCC[C@@H]3Cc4ccccc4[C@H](c4ccccc4)[C@H]32)c1
InChIInChI=1S/C25H22F2O/c26-20-13-19(14-21(27)15-20)25-24-18(10-11-28-25)12-17-8-4-5-9-22(17)23(24)16-6-2-1-3-7-16/h1-9,13-15,18,23-25H,10-12H2/t18-,23+,24+,25+/m1/s1
InChIKeyWRGNCUFKWANBIH-DNQHQPOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The IUPAC name of (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene (CID 132517954) is (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene.
What is the SMILES notation for (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The canonical SMILES for (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene is Fc1cc(F)cc([C@@H]2OCC[C@@H]3Cc4ccccc4[C@H](c4ccccc4)[C@H]32)c1.
What is the InChIKey of (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The InChIKey is WRGNCUFKWANBIH-DNQHQPOYSA-N. The full InChI is InChI=1S/C25H22F2O/c26-20-13-19(14-21(27)15-20)25-24-18(10-11-28-25)12-17-8-4-5-9-22(17)23(24)16-6-2-1-3-7-16/h1-9,13-15,18,23-25H,10-12H2/t18-,23+,24+,25+/m1/s1.
What are the key properties of (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene has a molecular weight of 376.45 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene is sourced from PubChem (CID 132517954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).