3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one

C24H15F6O6S2Se- — CID 138981063

IUPAC3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one
SMILESCOc1ccc2cc(-c3[se]c4ccccc4c(=O)c3C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C24H15F6O6S2Se/c1-36-16-9-8-13-10-15(7-6-14(13)11-16)22-18(21(31)17-4-2-3-5-19(17)39-22)12-20(37(32,33)23(25,26)27)38(34,35)24(28,29)30/h2-11H,12H2,1H3/q-1
InChIKeyXMVZFTOTDFQCJA-UHFFFAOYSA-N
MW656.46 g/mol
LogP4.99
Rot. Bonds6

About 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one

3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one (PubChem CID 138981063) has the molecular formula C24H15F6O6S2Se- and a molecular weight of 656.46 g/mol. Its IUPAC name is 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one.

Molecular Properties

Compound Name3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one
PubChem CID138981063
Molecular FormulaC24H15F6O6S2Se-
Molecular Weight656.46 g/mol
Exact Mass656.94
IUPAC Name3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one
SMILESCOc1ccc2cc(-c3[se]c4ccccc4c(=O)c3C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C24H15F6O6S2Se/c1-36-16-9-8-13-10-15(7-6-14(13)11-16)22-18(21(31)17-4-2-3-5-19(17)39-22)12-20(37(32,33)23(25,26)27)38(34,35)24(28,29)30/h2-11H,12H2,1H3/q-1
InChIKeyXMVZFTOTDFQCJA-UHFFFAOYSA-N
XLogP4.99
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-{1-[2,5-di(trifluoromethyl)phenyl]methylidene}-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11618244
[1-(4-Methoxyphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 101795265
Methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 102104167
[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 102416394
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
CID 134962252
3-[2,2-Bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one
CID 154713857
(3-Methoxynaphthalen-1-yl)(4-(trifluoromethyl)phenyl)methanone
CID 169324751
(3,5-Bis(trifluoromethyl)phenyl)(3-methoxynaphthalen-1-yl)methanone
CID 169324761
[2-Acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 102455479
Methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027140
Methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027153
Methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 19027169

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one?
The IUPAC name of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one (CID 138981063) is 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one.
What is the SMILES notation for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one?
The canonical SMILES for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one is COc1ccc2cc(-c3[se]c4ccccc4c(=O)c3C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one?
The InChIKey is XMVZFTOTDFQCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6O6S2Se/c1-36-16-9-8-13-10-15(7-6-14(13)11-16)22-18(21(31)17-4-2-3-5-19(17)39-22)12-20(37(32,33)23(25,26)27)38(34,35)24(28,29)30/h2-11H,12H2,1H3/q-1.
What are the key properties of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one?
3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one has a molecular weight of 656.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one is sourced from PubChem (CID 138981063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).