1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

C19H14F4O4S — CID 90363482

IUPAC1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2
InChIInChI=1S/C19H14F4O4S/c1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-17-16(10-11)27-18(20,21)19(22,23)28-17/h2-6,9-10H,7-8H2,1H3
InChIKeyAEEQEMYNLVYQKJ-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.21
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (PubChem CID 90363482) has the molecular formula C19H14F4O4S and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
PubChem CID90363482
Molecular FormulaC19H14F4O4S
Molecular Weight414.38 g/mol
Exact Mass414.05
IUPAC Name1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2
InChIInChI=1S/C19H14F4O4S/c1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-17-16(10-11)27-18(20,21)19(22,23)28-17/h2-6,9-10H,7-8H2,1H3
InChIKeyAEEQEMYNLVYQKJ-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The IUPAC name of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (CID 90363482) is 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2.
What is the InChIKey of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The InChIKey is AEEQEMYNLVYQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O4S/c1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-17-16(10-11)27-18(20,21)19(22,23)28-17/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione has a molecular weight of 414.38 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is sourced from PubChem (CID 90363482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).