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

C19H14F4O4S — CID 90363480

IUPAC1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)cc1
InChIInChI=1S/C19H14F4O4S/c1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-17-16(10-12)27-18(20,21)19(22,23)28-17/h2-6,9-10H,7-8H2,1H3
InChIKeyVJGNRXDZQLFYIH-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.21
Rot. Bonds6

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

1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (PubChem CID 90363480) has the molecular formula C19H14F4O4S and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
PubChem CID90363480
Molecular FormulaC19H14F4O4S
Molecular Weight414.38 g/mol
Exact Mass414.05
IUPAC Name1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)cc1
InChIInChI=1S/C19H14F4O4S/c1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-17-16(10-12)27-18(20,21)19(22,23)28-17/h2-6,9-10H,7-8H2,1H3
InChIKeyVJGNRXDZQLFYIH-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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Related Compounds

1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363479
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322272
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one
CID 162572590
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
2-(5-ethylthiophen-2-yl)-1-(4-methoxyphenyl)ethanone
CID 62622229
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The IUPAC name of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (CID 90363480) is 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The InChIKey is VJGNRXDZQLFYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O4S/c1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-17-16(10-12)27-18(20,21)19(22,23)28-17/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
1-(4-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-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is sourced from PubChem (CID 90363480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).