1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate

C25H24F4O4 — CID 91089739

IUPAC1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate
SMILESCC1=C(C(C)OC(=O)c2ccc(F)c(OC3C=CC=CC3)c2)C=CC(OCC(F)(F)F)=CC1
InChIInChI=1S/C25H24F4O4/c1-16-8-10-19(31-15-25(27,28)29)11-12-21(16)17(2)32-24(30)18-9-13-22(26)23(14-18)33-20-6-4-3-5-7-20/h3-6,9-14,17,20H,7-8,15H2,1-2H3
InChIKeyTWDUIVLYFUWEOL-UHFFFAOYSA-N
MW464.46 g/mol
LogP6.37
Rot. Bonds7

About 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate

1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate (PubChem CID 91089739) has the molecular formula C25H24F4O4 and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate.

Molecular Properties

Compound Name1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate
PubChem CID91089739
Molecular FormulaC25H24F4O4
Molecular Weight464.46 g/mol
Exact Mass464.16
IUPAC Name1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate
SMILESCC1=C(C(C)OC(=O)c2ccc(F)c(OC3C=CC=CC3)c2)C=CC(OCC(F)(F)F)=CC1
InChIInChI=1S/C25H24F4O4/c1-16-8-10-19(31-15-25(27,28)29)11-12-21(16)17(2)32-24(30)18-9-13-22(26)23(14-18)33-20-6-4-3-5-7-20/h3-6,9-14,17,20H,7-8,15H2,1-2H3
InChIKeyTWDUIVLYFUWEOL-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate?
The IUPAC name of 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate (CID 91089739) is 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate.
What is the SMILES notation for 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate?
The canonical SMILES for 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate is CC1=C(C(C)OC(=O)c2ccc(F)c(OC3C=CC=CC3)c2)C=CC(OCC(F)(F)F)=CC1.
What is the InChIKey of 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate?
The InChIKey is TWDUIVLYFUWEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4O4/c1-16-8-10-19(31-15-25(27,28)29)11-12-21(16)17(2)32-24(30)18-9-13-22(26)23(14-18)33-20-6-4-3-5-7-20/h3-6,9-14,17,20H,7-8,15H2,1-2H3.
What are the key properties of 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate?
1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate has a molecular weight of 464.46 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethyl 3-cyclohexa-2,4-dien-1-yloxy-4-fluorobenzoate is sourced from PubChem (CID 91089739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).