2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one

C25H18F6O3 — CID 146396136

IUPAC2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one
SMILESCC/C=C1\C(C)=C(C2=C(C)C(=O)c3cc(OC(F)(F)F)ccc32)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C25H18F6O3/c1-4-5-16-12(2)21(17-8-6-14(10-19(16)17)33-24(26,27)28)22-13(3)23(32)20-11-15(7-9-18(20)22)34-25(29,30)31/h5-11H,4H2,1-3H3/b16-5+
InChIKeyYVVMHIIACNHEGJ-FZSIALSZSA-N
MW480.40 g/mol
LogP7.73
Rot. Bonds4

About 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one

2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one (PubChem CID 146396136) has the molecular formula C25H18F6O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one.

Molecular Properties

Compound Name2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one
PubChem CID146396136
Molecular FormulaC25H18F6O3
Molecular Weight480.40 g/mol
Exact Mass480.12
IUPAC Name2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one
SMILESCC/C=C1\C(C)=C(C2=C(C)C(=O)c3cc(OC(F)(F)F)ccc32)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C25H18F6O3/c1-4-5-16-12(2)21(17-8-6-14(10-19(16)17)33-24(26,27)28)22-13(3)23(32)20-11-15(7-9-18(20)22)34-25(29,30)31/h5-11H,4H2,1-3H3/b16-5+
InChIKeyYVVMHIIACNHEGJ-FZSIALSZSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one?
The IUPAC name of 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one (CID 146396136) is 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one.
What is the SMILES notation for 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one?
The canonical SMILES for 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one is CC/C=C1\C(C)=C(C2=C(C)C(=O)c3cc(OC(F)(F)F)ccc32)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one?
The InChIKey is YVVMHIIACNHEGJ-FZSIALSZSA-N. The full InChI is InChI=1S/C25H18F6O3/c1-4-5-16-12(2)21(17-8-6-14(10-19(16)17)33-24(26,27)28)22-13(3)23(32)20-11-15(7-9-18(20)22)34-25(29,30)31/h5-11H,4H2,1-3H3/b16-5+.
What are the key properties of 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one?
2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one has a molecular weight of 480.40 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one is sourced from PubChem (CID 146396136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).