6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione

C25H27FO4S — CID 70130312

IUPAC6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(Cc2ccc(F)cc2)CC2CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C25H27FO4S/c1-3-19(20-11-4-14(2)31-20)21-22(27)23(28)24(30-25(21)29)17(12-15-5-6-15)13-16-7-9-18(26)10-8-16/h4,7-11,15,17,19,24,27H,3,5-6,12-13H2,1-2H3
InChIKeyLILWLVIZBQYWJD-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.65
Rot. Bonds8

About 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione

6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (PubChem CID 70130312) has the molecular formula C25H27FO4S and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
PubChem CID70130312
Molecular FormulaC25H27FO4S
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(Cc2ccc(F)cc2)CC2CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C25H27FO4S/c1-3-19(20-11-4-14(2)31-20)21-22(27)23(28)24(30-25(21)29)17(12-15-5-6-15)13-16-7-9-18(26)10-8-16/h4,7-11,15,17,19,24,27H,3,5-6,12-13H2,1-2H3
InChIKeyLILWLVIZBQYWJD-UHFFFAOYSA-N
XLogP5.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The IUPAC name of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (CID 70130312) is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione.
What is the SMILES notation for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The canonical SMILES for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione is CCC(C1=C(O)C(=O)C(C(Cc2ccc(F)cc2)CC2CC2)OC1=O)c1ccc(C)s1.
What is the InChIKey of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
The InChIKey is LILWLVIZBQYWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO4S/c1-3-19(20-11-4-14(2)31-20)21-22(27)23(28)24(30-25(21)29)17(12-15-5-6-15)13-16-7-9-18(26)10-8-16/h4,7-11,15,17,19,24,27H,3,5-6,12-13H2,1-2H3.
What are the key properties of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione?
6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione has a molecular weight of 442.55 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione is sourced from PubChem (CID 70130312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).