1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C19H14F4O5 — CID 78322272

IUPAC1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C19H14F4O5/c1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-16-17(10-12)28-19(22,23)18(20,21)27-16/h2-6,9-10H,7-8H2,1H3
InChIKeyQYQLHGMKVQPQBC-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.50
Rot. Bonds6

About 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 78322272) has the molecular formula C19H14F4O5 and a molecular weight of 398.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID78322272
Molecular FormulaC19H14F4O5
Molecular Weight398.31 g/mol
Exact Mass398.08
IUPAC Name1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C19H14F4O5/c1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-16-17(10-12)28-19(22,23)18(20,21)27-16/h2-6,9-10H,7-8H2,1H3
InChIKeyQYQLHGMKVQPQBC-UHFFFAOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.50
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-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
CID 90363480
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 38712079
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
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-naphthalen-1-ylbutane-1,4-dione
CID 14529191
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
3-amino-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 116915440

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 78322272) is 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is QYQLHGMKVQPQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O5/c1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-16-17(10-12)28-19(22,23)18(20,21)27-16/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 398.31 g/mol, XLogP of 4.50, 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-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 78322272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).