2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene

C27H24F4O2 — CID 118891252

IUPAC2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
SMILESC=CCCc1ccc(COc2cc3c(c(F)c2F)Oc2c(ccc(CCC)c2F)C3)c(F)c1
InChIInChI=1S/C27H24F4O2/c1-3-5-7-16-8-9-19(21(28)12-16)15-32-22-14-20-13-18-11-10-17(6-4-2)23(29)26(18)33-27(20)25(31)24(22)30/h3,8-12,14H,1,4-7,13,15H2,2H3
InChIKeyJVKGVSNEEHGMOF-UHFFFAOYSA-N
MW456.48 g/mol
LogP7.59
Rot. Bonds8

About 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene

2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene (PubChem CID 118891252) has the molecular formula C27H24F4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene.

Molecular Properties

Compound Name2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
PubChem CID118891252
Molecular FormulaC27H24F4O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
SMILESC=CCCc1ccc(COc2cc3c(c(F)c2F)Oc2c(ccc(CCC)c2F)C3)c(F)c1
InChIInChI=1S/C27H24F4O2/c1-3-5-7-16-8-9-19(21(28)12-16)15-32-22-14-20-13-18-11-10-17(6-4-2)23(29)26(18)33-27(20)25(31)24(22)30/h3,8-12,14H,1,4-7,13,15H2,2H3
InChIKeyJVKGVSNEEHGMOF-UHFFFAOYSA-N
XLogP7.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891090
2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
CID 118891234
2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552650
6-(4-butan-2-yloxy-3-methylbutyl)-2-but-3-enyl-3,4,5-trifluoro-9H-xanthene
CID 144734061
2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891449
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552678
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 118891401
fluoromethane;1-fluoro-4-propylbenzene;3,4,5-trifluoro-2-(4-methoxyphenyl)-6-propyl-9H-xanthene
CID 144734058

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene?
The IUPAC name of 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene (CID 118891252) is 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene.
What is the SMILES notation for 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene?
The canonical SMILES for 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene is C=CCCc1ccc(COc2cc3c(c(F)c2F)Oc2c(ccc(CCC)c2F)C3)c(F)c1.
What is the InChIKey of 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene?
The InChIKey is JVKGVSNEEHGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O2/c1-3-5-7-16-8-9-19(21(28)12-16)15-32-22-14-20-13-18-11-10-17(6-4-2)23(29)26(18)33-27(20)25(31)24(22)30/h3,8-12,14H,1,4-7,13,15H2,2H3.
What are the key properties of 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene?
2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene has a molecular weight of 456.48 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene is sourced from PubChem (CID 118891252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).