1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one

C20H26F2O4S — CID 139664289

IUPAC1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one
SMILESCCC(C(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1)S(C)=O
InChIInChI=1S/C20H26F2O4S/c1-3-16(27(2)24)18(23)20(9-10-20)19(26-17-6-4-5-11-25-17)14-8-7-13(21)12-15(14)22/h7-8,12,16-17,19H,3-6,9-11H2,1-2H3
InChIKeyQOLOTQVVFISMED-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.06
Rot. Bonds8

About 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one

1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one (PubChem CID 139664289) has the molecular formula C20H26F2O4S and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one
PubChem CID139664289
Molecular FormulaC20H26F2O4S
Molecular Weight400.49 g/mol
Exact Mass400.15
IUPAC Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one
SMILESCCC(C(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1)S(C)=O
InChIInChI=1S/C20H26F2O4S/c1-3-16(27(2)24)18(23)20(9-10-20)19(26-17-6-4-5-11-25-17)14-8-7-13(21)12-15(14)22/h7-8,12,16-17,19H,3-6,9-11H2,1-2H3
InChIKeyQOLOTQVVFISMED-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one with MolForge

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Related Compounds

Methyl 3-(2,4-difluorophenyl)-2,2-dimethyl-3-(oxan-2-yloxy)propanoate
CID 53773393
1-(2,4-Difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one
CID 54214510
4-(2,4-Difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one
CID 54243515
4-(2,4-Difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one
CID 54289858
1-(2,4-Difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one
CID 54505413
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methyl-2-methylsulfinylpropan-1-one
CID 67801857
Ethyl 1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropane-1-carboxylate
CID 67802665
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one
CID 67803276
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one
CID 67803385
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone
CID 67803403
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]butan-1-one
CID 67803439
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone
CID 67803550

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one (CID 139664289) is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one is CCC(C(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1)S(C)=O.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one?
The InChIKey is QOLOTQVVFISMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O4S/c1-3-16(27(2)24)18(23)20(9-10-20)19(26-17-6-4-5-11-25-17)14-8-7-13(21)12-15(14)22/h7-8,12,16-17,19H,3-6,9-11H2,1-2H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one?
1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one has a molecular weight of 400.49 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one is sourced from PubChem (CID 139664289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).