4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran

C23H15F3O4SSe — CID 138981068

IUPAC4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran
SMILESCOc1ccc2cc(C3=C(S(=O)(=O)C(F)(F)F)COc4c3[se]c3ccccc43)ccc2c1
InChIInChI=1S/C23H15F3O4SSe/c1-29-16-9-8-13-10-15(7-6-14(13)11-16)20-18(31(27,28)23(24,25)26)12-30-21-17-4-2-3-5-19(17)32-22(20)21/h2-11H,12H2,1H3
InChIKeyMYGZGVCMIWXCPB-UHFFFAOYSA-N
MW523.39 g/mol
LogP5.14
Rot. Bonds3

About 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran

4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran (PubChem CID 138981068) has the molecular formula C23H15F3O4SSe and a molecular weight of 523.39 g/mol. Its IUPAC name is 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran.

Molecular Properties

Compound Name4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran
PubChem CID138981068
Molecular FormulaC23H15F3O4SSe
Molecular Weight523.39 g/mol
Exact Mass523.98
IUPAC Name4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran
SMILESCOc1ccc2cc(C3=C(S(=O)(=O)C(F)(F)F)COc4c3[se]c3ccccc43)ccc2c1
InChIInChI=1S/C23H15F3O4SSe/c1-29-16-9-8-13-10-15(7-6-14(13)11-16)20-18(31(27,28)23(24,25)26)12-30-21-17-4-2-3-5-19(17)32-22(20)21/h2-11H,12H2,1H3
InChIKeyMYGZGVCMIWXCPB-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran?
The IUPAC name of 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran (CID 138981068) is 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran.
What is the SMILES notation for 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran?
The canonical SMILES for 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran is COc1ccc2cc(C3=C(S(=O)(=O)C(F)(F)F)COc4c3[se]c3ccccc43)ccc2c1.
What is the InChIKey of 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran?
The InChIKey is MYGZGVCMIWXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4SSe/c1-29-16-9-8-13-10-15(7-6-14(13)11-16)20-18(31(27,28)23(24,25)26)12-30-21-17-4-2-3-5-19(17)32-22(20)21/h2-11H,12H2,1H3.
What are the key properties of 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran?
4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran has a molecular weight of 523.39 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran is sourced from PubChem (CID 138981068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).