1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone

C27H24F2O4S — CID 159544981

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone
SMILESCCS(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1
InChIInChI=1S/C27H24F2O4S/c1-3-34(31)21-9-6-19(7-10-21)22-14-18(5-4-17(22)2)15-25(30)26(12-13-26)20-8-11-23-24(16-20)33-27(28,29)32-23/h4-11,14,16H,3,12-13,15H2,1-2H3
InChIKeyMERMLFZFMRJTAH-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.95
Rot. Bonds7

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone (PubChem CID 159544981) has the molecular formula C27H24F2O4S and a molecular weight of 482.55 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone
PubChem CID159544981
Molecular FormulaC27H24F2O4S
Molecular Weight482.55 g/mol
Exact Mass482.14
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone
SMILESCCS(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1
InChIInChI=1S/C27H24F2O4S/c1-3-34(31)21-9-6-19(7-10-21)22-14-18(5-4-17(22)2)15-25(30)26(12-13-26)20-8-11-23-24(16-20)33-27(28,29)32-23/h4-11,14,16H,3,12-13,15H2,1-2H3
InChIKeyMERMLFZFMRJTAH-UHFFFAOYSA-N
XLogP5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone
CID 123978715
3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid
CID 161332546
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone
CID 123575626
3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid
CID 162101953
4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid
CID 123809450
4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate
CID 158912083
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
CID 123917043
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-ethyl-N-methylbenzamide;methane
CID 159844371
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
1-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]pyrrolidine-2,5-dione
CID 123405360
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone
CID 146969296
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206955

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone (CID 159544981) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone is CCS(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone?
The InChIKey is MERMLFZFMRJTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2O4S/c1-3-34(31)21-9-6-19(7-10-21)22-14-18(5-4-17(22)2)15-25(30)26(12-13-26)20-8-11-23-24(16-20)33-27(28,29)32-23/h4-11,14,16H,3,12-13,15H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone has a molecular weight of 482.55 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 159544981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).