1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C27H22FNO3S — CID 11583441

IUPAC1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccc(-c5ccc(F)cc5)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C27H22FNO3S/c28-20-9-5-18(6-10-20)19-7-11-21(12-8-19)33-27(13-14-27)25(31)29-16-15-26(17-29)23-4-2-1-3-22(23)24(30)32-26/h1-12H,13-17H2
InChIKeySXIPZUFARNSJEJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.42
Rot. Bonds4

About 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11583441) has the molecular formula C27H22FNO3S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11583441
Molecular FormulaC27H22FNO3S
Molecular Weight459.54 g/mol
Exact Mass459.13
IUPAC Name1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccc(-c5ccc(F)cc5)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C27H22FNO3S/c28-20-9-5-18(6-10-20)19-7-11-21(12-8-19)33-27(13-14-27)25(31)29-16-15-26(17-29)23-4-2-1-3-22(23)24(30)32-26/h1-12H,13-17H2
InChIKeySXIPZUFARNSJEJ-UHFFFAOYSA-N
XLogP5.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11583441) is 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(Sc4ccc(-c5ccc(F)cc5)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is SXIPZUFARNSJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO3S/c28-20-9-5-18(6-10-20)19-7-11-21(12-8-19)33-27(13-14-27)25(31)29-16-15-26(17-29)23-4-2-1-3-22(23)24(30)32-26/h1-12H,13-17H2.
What are the key properties of 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 459.54 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11583441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).