6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene

C26H31F3O2 — CID 144734061

IUPAC6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene
SMILESC=CCCc1cc2c(c(F)c1F)Oc1c(ccc(CCC(C)COC(C)CC)c1F)C2
InChIInChI=1S/C26H31F3O2/c1-5-7-8-19-13-21-14-20-12-11-18(10-9-16(3)15-30-17(4)6-2)23(28)25(20)31-26(21)24(29)22(19)27/h5,11-13,16-17H,1,6-10,14-15H2,2-4H3
InChIKeyBTFWYNANXKGBFB-UHFFFAOYSA-N
MW432.53 g/mol
LogP7.30
Rot. Bonds10

About 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene

6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene (PubChem CID 144734061) has the molecular formula C26H31F3O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene.

Molecular Properties

Compound Name6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene
PubChem CID144734061
Molecular FormulaC26H31F3O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene
SMILESC=CCCc1cc2c(c(F)c1F)Oc1c(ccc(CCC(C)COC(C)CC)c1F)C2
InChIInChI=1S/C26H31F3O2/c1-5-7-8-19-13-21-14-20-12-11-18(10-9-16(3)15-30-17(4)6-2)23(28)25(20)31-26(21)24(29)22(19)27/h5,11-13,16-17H,1,6-10,14-15H2,2-4H3
InChIKeyBTFWYNANXKGBFB-UHFFFAOYSA-N
XLogP7.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene with MolForge

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Related Compounds

6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 144733973
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891252
2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
CID 118891234
6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 144734074
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
CID 118891088
3,4,5-trifluoro-6-[(2-fluoro-4-propylphenyl)methoxy]-2-propyl-9H-xanthene
CID 118891069
fluoromethane;1-fluoro-4-propylbenzene;3,4,5-trifluoro-2-(4-methoxyphenyl)-6-propyl-9H-xanthene
CID 144734058
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891090
6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 144734050

Frequently Asked Questions

What is the IUPAC name of 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene?
The IUPAC name of 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene (CID 144734061) is 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene.
What is the SMILES notation for 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene?
The canonical SMILES for 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene is C=CCCc1cc2c(c(F)c1F)Oc1c(ccc(CCC(C)COC(C)CC)c1F)C2.
What is the InChIKey of 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene?
The InChIKey is BTFWYNANXKGBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O2/c1-5-7-8-19-13-21-14-20-12-11-18(10-9-16(3)15-30-17(4)6-2)23(28)25(20)31-26(21)24(29)22(19)27/h5,11-13,16-17H,1,6-10,14-15H2,2-4H3.
What are the key properties of 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene?
6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene has a molecular weight of 432.53 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene is sourced from PubChem (CID 144734061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).