6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene

C24H27F3O3 — CID 144734050

IUPAC6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene
SMILESCCOc1cc2c(c(F)c1F)Oc1c(ccc(OCC(C)C/C=C(\C)CC)c1F)C2
InChIInChI=1S/C24H27F3O3/c1-5-14(3)7-8-15(4)13-29-18-10-9-16-11-17-12-19(28-6-2)20(25)22(27)24(17)30-23(16)21(18)26/h7,9-10,12,15H,5-6,8,11,13H2,1-4H3/b14-7+
InChIKeyNGOBIUAVZJIWTN-VGOFMYFVSA-N
MW420.47 g/mol
LogP6.96
Rot. Bonds8

About 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene

6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene (PubChem CID 144734050) has the molecular formula C24H27F3O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene.

Molecular Properties

Compound Name6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene
PubChem CID144734050
Molecular FormulaC24H27F3O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene
SMILESCCOc1cc2c(c(F)c1F)Oc1c(ccc(OCC(C)C/C=C(\C)CC)c1F)C2
InChIInChI=1S/C24H27F3O3/c1-5-14(3)7-8-15(4)13-29-18-10-9-16-11-17-12-19(28-6-2)20(25)22(27)24(17)30-23(16)21(18)26/h7,9-10,12,15H,5-6,8,11,13H2,1-4H3/b14-7+
InChIKeyNGOBIUAVZJIWTN-VGOFMYFVSA-N
XLogP6.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-6-ethoxy-7,8-difluoro-2-[(E)-1-fluoro-3,6-dimethyl-2-methylideneoct-5-enylidene]-3-methylidene-4H-chromene;propane
CID 144733845
6-ethoxy-3,4,5-trifluoro-2-[[4-[(E)-pent-3-enyl]cyclohexyl]methoxy]-9H-xanthene
CID 118891059
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
2-[(4-but-3-enylcyclohexen-1-yl)methoxy]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891449
(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate
CID 118891407
6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
CID 118891126
2-ethoxy-3,4,5-trifluoro-6-(5-propyl-1,3-dioxan-2-yl)-9H-xanthene
CID 118891138
2-ethoxy-3,4,5-trifluoro-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-9H-xanthene
CID 118891426
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
CID 118891088
6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
CID 118891203
(2Z)-6-ethoxy-7,8-difluoro-2-(1-fluoro-3,6-dimethyl-2-methylideneoctylidene)-3-methylidene-4H-chromene
CID 144733796

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene?
The IUPAC name of 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene (CID 144734050) is 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene.
What is the SMILES notation for 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene?
The canonical SMILES for 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene is CCOc1cc2c(c(F)c1F)Oc1c(ccc(OCC(C)C/C=C(\C)CC)c1F)C2.
What is the InChIKey of 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene?
The InChIKey is NGOBIUAVZJIWTN-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H27F3O3/c1-5-14(3)7-8-15(4)13-29-18-10-9-16-11-17-12-19(28-6-2)20(25)22(27)24(17)30-23(16)21(18)26/h7,9-10,12,15H,5-6,8,11,13H2,1-4H3/b14-7+.
What are the key properties of 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene?
6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene has a molecular weight of 420.47 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene is sourced from PubChem (CID 144734050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).