4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one

C18H17F2NO3 — CID 23614674

IUPAC4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(OC(F)F)c(OCc3ccccc3)c2)CN1
InChIInChI=1S/C18H17F2NO3/c19-18(20)24-15-7-6-13(14-9-17(22)21-10-14)8-16(15)23-11-12-4-2-1-3-5-12/h1-8,14,18H,9-11H2,(H,21,22)
InChIKeyJAWBQGSNMBSGHX-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.47
Rot. Bonds6

About 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one

4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one (PubChem CID 23614674) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
PubChem CID23614674
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(OC(F)F)c(OCc3ccccc3)c2)CN1
InChIInChI=1S/C18H17F2NO3/c19-18(20)24-15-7-6-13(14-9-17(22)21-10-14)8-16(15)23-11-12-4-2-1-3-5-12/h1-8,14,18H,9-11H2,(H,21,22)
InChIKeyJAWBQGSNMBSGHX-UHFFFAOYSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one (CID 23614674) is 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one is O=C1CC(c2ccc(OC(F)F)c(OCc3ccccc3)c2)CN1.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one?
The InChIKey is JAWBQGSNMBSGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c19-18(20)24-15-7-6-13(14-9-17(22)21-10-14)8-16(15)23-11-12-4-2-1-3-5-12/h1-8,14,18H,9-11H2,(H,21,22).
What are the key properties of 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one?
4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one has a molecular weight of 333.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 23614674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).