1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one

C23H17ClF2N2O3 — CID 54577085

IUPAC1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClF2N2O3/c24-15-3-1-13(2-4-15)11-28-12-14(9-20(28)29)16-5-6-19(31-23(25)26)22-21(16)17-10-27-8-7-18(17)30-22/h1-8,10,14,23H,9,11-12H2
InChIKeyCUMZBZLAVGFLDY-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.75
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one

1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one (PubChem CID 54577085) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one
PubChem CID54577085
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClF2N2O3/c24-15-3-1-13(2-4-15)11-28-12-14(9-20(28)29)16-5-6-19(31-23(25)26)22-21(16)17-10-27-8-7-18(17)30-22/h1-8,10,14,23H,9,11-12H2
InChIKeyCUMZBZLAVGFLDY-UHFFFAOYSA-N
XLogP5.75
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one (CID 54577085) is 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one is O=C1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one?
The InChIKey is CUMZBZLAVGFLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c24-15-3-1-13(2-4-15)11-28-12-14(9-20(28)29)16-5-6-19(31-23(25)26)22-21(16)17-10-27-8-7-18(17)30-22/h1-8,10,14,23H,9,11-12H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one?
1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one has a molecular weight of 442.85 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]pyrrolidin-2-one is sourced from PubChem (CID 54577085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).