6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene

C25H29F3O2 — CID 144733973

IUPAC6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
SMILESCCCc1cc2c(c(F)c1F)Oc1c(ccc(/C=C/C(C)COC(C)CC)c1F)C2
InChIInChI=1S/C25H29F3O2/c1-5-7-18-12-20-13-19-11-10-17(9-8-15(3)14-29-16(4)6-2)22(27)24(19)30-25(20)23(28)21(18)26/h8-12,15-16H,5-7,13-14H2,1-4H3/b9-8+
InChIKeyVXKPUIGYEGCHGM-CMDGGOBGSA-N
MW418.50 g/mol
LogP7.22
Rot. Bonds8

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

6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene (PubChem CID 144733973) has the molecular formula C25H29F3O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene.

Molecular Properties

Compound Name6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
PubChem CID144733973
Molecular FormulaC25H29F3O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
SMILESCCCc1cc2c(c(F)c1F)Oc1c(ccc(/C=C/C(C)COC(C)CC)c1F)C2
InChIInChI=1S/C25H29F3O2/c1-5-7-18-12-20-13-19-11-10-17(9-8-15(3)14-29-16(4)6-2)22(27)24(19)30-25(20)23(28)21(18)26/h8-12,15-16H,5-7,13-14H2,1-4H3/b9-8+
InChIKeyVXKPUIGYEGCHGM-CMDGGOBGSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene
CID 144734061
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 144734074
5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde
CID 144734076
2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
CID 118891234
3,4,5-trifluoro-6-[(2-fluoro-4-propylphenyl)methoxy]-2-propyl-9H-xanthene
CID 118891069
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-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
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
3,4,5-trifluoro-6-[4-(3-fluoropropyl)cyclohexyl]-2-propyl-9H-xanthene
CID 118891238

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The IUPAC name of 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene (CID 144733973) is 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene.
What is the SMILES notation for 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The canonical SMILES for 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene is CCCc1cc2c(c(F)c1F)Oc1c(ccc(/C=C/C(C)COC(C)CC)c1F)C2.
What is the InChIKey of 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The InChIKey is VXKPUIGYEGCHGM-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H29F3O2/c1-5-7-18-12-20-13-19-11-10-17(9-8-15(3)14-29-16(4)6-2)22(27)24(19)30-25(20)23(28)21(18)26/h8-12,15-16H,5-7,13-14H2,1-4H3/b9-8+.
What are the key properties of 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene has a molecular weight of 418.50 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene is sourced from PubChem (CID 144733973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).