2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one

C29H33NO2 — CID 13083900

IUPAC2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one
SMILESCCC(c1ccccc1)C(C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-2-27(23-11-5-3-6-12-23)28(24-13-7-4-8-14-24)29(31)25-15-17-26(18-16-25)32-22-21-30-19-9-10-20-30/h3-8,11-18,27-28H,2,9-10,19-22H2,1H3
InChIKeyOJXHIZDSMJUBRQ-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.32
Rot. Bonds10

About 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one

2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one (PubChem CID 13083900) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one
PubChem CID13083900
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one
SMILESCCC(c1ccccc1)C(C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H33NO2/c1-2-27(23-11-5-3-6-12-23)28(24-13-7-4-8-14-24)29(31)25-15-17-26(18-16-25)32-22-21-30-19-9-10-20-30/h3-8,11-18,27-28H,2,9-10,19-22H2,1H3
InChIKeyOJXHIZDSMJUBRQ-UHFFFAOYSA-N
XLogP6.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one?
The IUPAC name of 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one (CID 13083900) is 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one?
The canonical SMILES for 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one is CCC(c1ccccc1)C(C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one?
The InChIKey is OJXHIZDSMJUBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-2-27(23-11-5-3-6-12-23)28(24-13-7-4-8-14-24)29(31)25-15-17-26(18-16-25)32-22-21-30-19-9-10-20-30/h3-8,11-18,27-28H,2,9-10,19-22H2,1H3.
What are the key properties of 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one?
2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one has a molecular weight of 427.59 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 13083900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).