6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene

C32H41F3O — CID 144734074

IUPAC6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
SMILESCCCc1cc2c(c(F)c1F)Oc1c(ccc(C3CCC(/C=C/C(C)CCC(C)CC)CC3)c1F)C2
InChIInChI=1S/C32H41F3O/c1-5-7-24-18-26-19-25-16-17-27(29(34)31(25)36-32(26)30(35)28(24)33)23-14-12-22(13-15-23)11-10-21(4)9-8-20(3)6-2/h10-11,16-18,20-23H,5-9,12-15,19H2,1-4H3/b11-10+
InChIKeyPQGVKEGZYBREIP-ZHACJKMWSA-N
MW498.67 g/mol
LogP10.05
Rot. Bonds9

About 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene

6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene (PubChem CID 144734074) has the molecular formula C32H41F3O and a molecular weight of 498.67 g/mol. Its IUPAC name is 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene.

Molecular Properties

Compound Name6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
PubChem CID144734074
Molecular FormulaC32H41F3O
Molecular Weight498.67 g/mol
Exact Mass498.31
IUPAC Name6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
SMILESCCCc1cc2c(c(F)c1F)Oc1c(ccc(C3CCC(/C=C/C(C)CCC(C)CC)CC3)c1F)C2
InChIInChI=1S/C32H41F3O/c1-5-7-24-18-26-19-25-16-17-27(29(34)31(25)36-32(26)30(35)28(24)33)23-14-12-22(13-15-23)11-10-21(4)9-8-20(3)6-2/h10-11,16-18,20-23H,5-9,12-15,19H2,1-4H3/b11-10+
InChIKeyPQGVKEGZYBREIP-ZHACJKMWSA-N
XLogP10.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene with MolForge

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Related Compounds

3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
CID 118891328
6-[4-(2,2-difluoroethenyl)cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891244
3,4,5-trifluoro-6-[4-(3-fluoropropyl)cyclohexyl]-2-propyl-9H-xanthene
CID 118891238
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 144733973
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189
7-[4-(2,5-dimethylheptyl)cyclohexyl]-2,2,8-trifluoro-3,4-dihydrochromene
CID 143481797
2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
CID 118891234
6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene
CID 144734061
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The IUPAC name of 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene (CID 144734074) is 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene.
What is the SMILES notation for 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The canonical SMILES for 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene is CCCc1cc2c(c(F)c1F)Oc1c(ccc(C3CCC(/C=C/C(C)CCC(C)CC)CC3)c1F)C2.
What is the InChIKey of 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The InChIKey is PQGVKEGZYBREIP-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H41F3O/c1-5-7-24-18-26-19-25-16-17-27(29(34)31(25)36-32(26)30(35)28(24)33)23-14-12-22(13-15-23)11-10-21(4)9-8-20(3)6-2/h10-11,16-18,20-23H,5-9,12-15,19H2,1-4H3/b11-10+.
What are the key properties of 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene has a molecular weight of 498.67 g/mol, XLogP of 10.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene is sourced from PubChem (CID 144734074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).