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

C25H27FO3S — CID 54733248

IUPAC6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(c1ccc(C)s1)c1c(O)cc(C(Cc2ccc(F)cc2)CC2CC2)oc1=O
InChIInChI=1S/C25H27FO3S/c1-3-20(23-11-4-15(2)30-23)24-21(27)14-22(29-25(24)28)18(12-16-5-6-16)13-17-7-9-19(26)10-8-17/h4,7-11,14,16,18,20,27H,3,5-6,12-13H2,1-2H3
InChIKeyZHWRVMFEHZPOSQ-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.52
Rot. Bonds8

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

6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (PubChem CID 54733248) has the molecular formula C25H27FO3S and a molecular weight of 426.55 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-one.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
PubChem CID54733248
Molecular FormulaC25H27FO3S
Molecular Weight426.55 g/mol
Exact Mass426.17
IUPAC Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(c1ccc(C)s1)c1c(O)cc(C(Cc2ccc(F)cc2)CC2CC2)oc1=O
InChIInChI=1S/C25H27FO3S/c1-3-20(23-11-4-15(2)30-23)24-21(27)14-22(29-25(24)28)18(12-16-5-6-16)13-17-7-9-19(26)10-8-17/h4,7-11,14,16,18,20,27H,3,5-6,12-13H2,1-2H3
InChIKeyZHWRVMFEHZPOSQ-UHFFFAOYSA-N
XLogP6.52
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-one?
The IUPAC name of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (CID 54733248) is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one.
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-one?
The canonical SMILES for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one is CCC(c1ccc(C)s1)c1c(O)cc(C(Cc2ccc(F)cc2)CC2CC2)oc1=O.
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-one?
The InChIKey is ZHWRVMFEHZPOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3S/c1-3-20(23-11-4-15(2)30-23)24-21(27)14-22(29-25(24)28)18(12-16-5-6-16)13-17-7-9-19(26)10-8-17/h4,7-11,14,16,18,20,27H,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-one?
6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one has a molecular weight of 426.55 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-one is sourced from PubChem (CID 54733248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).