4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one

C28H28ClN3O2 — CID 17005768

IUPAC4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1CCc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c29-23-11-4-7-14-26(23)34-18-8-16-32-25-13-6-5-12-24(25)30-28(32)22-19-27(33)31(20-22)17-15-21-9-2-1-3-10-21/h1-7,9-14,22H,8,15-20H2
InChIKeyVNEROOVGXVANTL-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.72
Rot. Bonds9

About 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one

4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 17005768) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID17005768
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1CCc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c29-23-11-4-7-14-26(23)34-18-8-16-32-25-13-6-5-12-24(25)30-28(32)22-19-27(33)31(20-22)17-15-21-9-2-1-3-10-21/h1-7,9-14,22H,8,15-20H2
InChIKeyVNEROOVGXVANTL-UHFFFAOYSA-N
XLogP5.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43842058
(4R)-1-benzyl-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836280
4-(1-benzylbenzimidazol-2-yl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005702
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005802
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005801
4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005767
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005745
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487
4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 17004230
(4R)-1-butyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 95055110
1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004739

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 17005768) is 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is O=C1CC(c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1CCc1ccccc1.
What is the InChIKey of 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is VNEROOVGXVANTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c29-23-11-4-7-14-26(23)34-18-8-16-32-25-13-6-5-12-24(25)30-28(32)22-19-27(33)31(20-22)17-15-21-9-2-1-3-10-21/h1-7,9-14,22H,8,15-20H2.
What are the key properties of 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 474.00 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 17005768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).