6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione

C26H27FO4S — CID 70131483

IUPAC6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione
SMILESCc1ccc(C(C2=C(O)C(=O)C(C(Cc3ccc(F)cc3)CC3CC3)OC2=O)C2CC2)s1
InChIInChI=1S/C26H27FO4S/c1-14-2-11-20(32-14)21(17-7-8-17)22-23(28)24(29)25(31-26(22)30)18(12-15-3-4-15)13-16-5-9-19(27)10-6-16/h2,5-6,9-11,15,17-18,21,25,28H,3-4,7-8,12-13H2,1H3
InChIKeyGYAQAPKFLNOQMJ-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.65
Rot. Bonds8

About 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione

6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione (PubChem CID 70131483) has the molecular formula C26H27FO4S and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione
PubChem CID70131483
Molecular FormulaC26H27FO4S
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione
SMILESCc1ccc(C(C2=C(O)C(=O)C(C(Cc3ccc(F)cc3)CC3CC3)OC2=O)C2CC2)s1
InChIInChI=1S/C26H27FO4S/c1-14-2-11-20(32-14)21(17-7-8-17)22-23(28)24(29)25(31-26(22)30)18(12-15-3-4-15)13-16-5-9-19(27)10-6-16/h2,5-6,9-11,15,17-18,21,25,28H,3-4,7-8,12-13H2,1H3
InChIKeyGYAQAPKFLNOQMJ-UHFFFAOYSA-N
XLogP5.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
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]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione?
The IUPAC name of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione (CID 70131483) is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione.
What is the SMILES notation for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione?
The canonical SMILES for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione is Cc1ccc(C(C2=C(O)C(=O)C(C(Cc3ccc(F)cc3)CC3CC3)OC2=O)C2CC2)s1.
What is the InChIKey of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione?
The InChIKey is GYAQAPKFLNOQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO4S/c1-14-2-11-20(32-14)21(17-7-8-17)22-23(28)24(29)25(31-26(22)30)18(12-15-3-4-15)13-16-5-9-19(27)10-6-16/h2,5-6,9-11,15,17-18,21,25,28H,3-4,7-8,12-13H2,1H3.
What are the key properties of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione?
6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione has a molecular weight of 454.56 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]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2,5-dione is sourced from PubChem (CID 70131483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).