1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione

C19H16F2O4 — CID 122413502

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
SMILESCCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H16F2O4/c1-2-12-5-3-4-6-14(12)16(23)9-8-15(22)13-7-10-17-18(11-13)25-19(20,21)24-17/h3-7,10-11H,2,8-9H2,1H3
InChIKeyXBQQXXOCRQWTBM-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.42
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione (PubChem CID 122413502) has the molecular formula C19H16F2O4 and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
PubChem CID122413502
Molecular FormulaC19H16F2O4
Molecular Weight346.33 g/mol
Exact Mass346.10
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
SMILESCCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H16F2O4/c1-2-12-5-3-4-6-14(12)16(23)9-8-15(22)13-7-10-17-18(11-13)25-19(20,21)24-17/h3-7,10-11H,2,8-9H2,1H3
InChIKeyXBQQXXOCRQWTBM-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
CID 144689380
1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 162572612
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322272
1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 162593739
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862154
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 123582143
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione (CID 122413502) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione?
The InChIKey is XBQQXXOCRQWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4/c1-2-12-5-3-4-6-14(12)16(23)9-8-15(22)13-7-10-17-18(11-13)25-19(20,21)24-17/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione has a molecular weight of 346.33 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione is sourced from PubChem (CID 122413502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).