4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

C22H18Cl2N2O2 — CID 11524436

IUPAC4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCCC12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H18Cl2N2O2/c1-28-20-19(16-9-17(23)11-18(24)10-16)21(27)26-8-2-7-22(20,26)12-14-3-5-15(13-25)6-4-14/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyJGDRFWBGECPKHM-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.84
Rot. Bonds4

About 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 11524436) has the molecular formula C22H18Cl2N2O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID11524436
Molecular FormulaC22H18Cl2N2O2
Molecular Weight413.30 g/mol
Exact Mass412.07
IUPAC Name4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCCC12Cc1ccc(C#N)cc1
InChIInChI=1S/C22H18Cl2N2O2/c1-28-20-19(16-9-17(23)11-18(24)10-16)21(27)26-8-2-7-22(20,26)12-14-3-5-15(13-25)6-4-14/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyJGDRFWBGECPKHM-UHFFFAOYSA-N
XLogP4.84
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 11524436) is 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCCC12Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is JGDRFWBGECPKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2/c1-28-20-19(16-9-17(23)11-18(24)10-16)21(27)26-8-2-7-22(20,26)12-14-3-5-15(13-25)6-4-14/h3-6,9-11H,2,7-8,12H2,1H3.
What are the key properties of 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 413.30 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 11524436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).