3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one

C25H24ClNO3 — CID 178137482

IUPAC3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccc(Cl)cc2)C1)c1ccc2cc3c(cc2c1)OCCO3
InChIInChI=1S/C25H24ClNO3/c26-22-5-3-17(4-6-22)20-7-9-27(16-20)10-8-23(28)19-2-1-18-14-24-25(15-21(18)13-19)30-12-11-29-24/h1-6,13-15,20H,7-12,16H2
InChIKeyOIXMFIAEIDPUEY-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.33
Rot. Bonds5

About 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one

3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one (PubChem CID 178137482) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
PubChem CID178137482
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccc(Cl)cc2)C1)c1ccc2cc3c(cc2c1)OCCO3
InChIInChI=1S/C25H24ClNO3/c26-22-5-3-17(4-6-22)20-7-9-27(16-20)10-8-23(28)19-2-1-18-14-24-25(15-21(18)13-19)30-12-11-29-24/h1-6,13-15,20H,7-12,16H2
InChIKeyOIXMFIAEIDPUEY-UHFFFAOYSA-N
XLogP5.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 178137070
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137534
8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
CID 178137051
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
3-(4-chlorophenyl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 155273075
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137249
7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
CID 178137503
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one (CID 178137482) is 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one is O=C(CCN1CCC(c2ccc(Cl)cc2)C1)c1ccc2cc3c(cc2c1)OCCO3.
What is the InChIKey of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one?
The InChIKey is OIXMFIAEIDPUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c26-22-5-3-17(4-6-22)20-7-9-27(16-20)10-8-23(28)19-2-1-18-14-24-25(15-21(18)13-19)30-12-11-29-24/h1-6,13-15,20H,7-12,16H2.
What are the key properties of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one?
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one has a molecular weight of 421.92 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one is sourced from PubChem (CID 178137482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).