1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine

C21H21Cl2NO — CID 22274451

IUPAC1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
SMILESCC1CCCN1CCc1cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2o1
InChIInChI=1S/C21H21Cl2NO/c1-14-3-2-9-24(14)10-8-18-12-17-11-15(5-7-21(17)25-18)16-4-6-19(22)20(23)13-16/h4-7,11-14H,2-3,8-10H2,1H3
InChIKeyKNMDVDZWMCZHKS-UHFFFAOYSA-N
MW374.31 g/mol
LogP6.43
Rot. Bonds4

About 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine

1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine (PubChem CID 22274451) has the molecular formula C21H21Cl2NO and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
PubChem CID22274451
Molecular FormulaC21H21Cl2NO
Molecular Weight374.31 g/mol
Exact Mass373.10
IUPAC Name1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
SMILESCC1CCCN1CCc1cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2o1
InChIInChI=1S/C21H21Cl2NO/c1-14-3-2-9-24(14)10-8-18-12-17-11-15(5-7-21(17)25-18)16-4-6-19(22)20(23)13-16/h4-7,11-14H,2-3,8-10H2,1H3
InChIKeyKNMDVDZWMCZHKS-UHFFFAOYSA-N
XLogP6.43
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
The IUPAC name of 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine (CID 22274451) is 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine.
What is the SMILES notation for 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
The canonical SMILES for 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine is CC1CCCN1CCc1cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2o1.
What is the InChIKey of 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
The InChIKey is KNMDVDZWMCZHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO/c1-14-3-2-9-24(14)10-8-18-12-17-11-15(5-7-21(17)25-18)16-4-6-19(22)20(23)13-16/h4-7,11-14H,2-3,8-10H2,1H3.
What are the key properties of 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine?
1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine has a molecular weight of 374.31 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine is sourced from PubChem (CID 22274451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).