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

C26H23BrClN3O2 — CID 17004739

IUPAC1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1c1ccc(Br)cc1
InChIInChI=1S/C26H23BrClN3O2/c27-19-10-12-20(13-11-19)31-17-18(16-25(31)32)26-29-22-7-2-3-8-23(22)30(26)14-5-15-33-24-9-4-1-6-21(24)28/h1-4,6-13,18H,5,14-17H2
InChIKeyKZPSCJNPMIPUGV-UHFFFAOYSA-N
MW524.85 g/mol
LogP6.44
Rot. Bonds7

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

1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004739) has the molecular formula C26H23BrClN3O2 and a molecular weight of 524.85 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17004739
Molecular FormulaC26H23BrClN3O2
Molecular Weight524.85 g/mol
Exact Mass523.07
IUPAC Name1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1c1ccc(Br)cc1
InChIInChI=1S/C26H23BrClN3O2/c27-19-10-12-20(13-11-19)31-17-18(16-25(31)32)26-29-22-7-2-3-8-23(22)30(26)14-5-15-33-24-9-4-1-6-21(24)28/h1-4,6-13,18H,5,14-17H2
InChIKeyKZPSCJNPMIPUGV-UHFFFAOYSA-N
XLogP6.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.85
LogP ≤ 56.44
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

(4R)-4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814109
4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 17004230
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 18878745
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004758
1-(4-chlorophenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889085
1-(4-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004710
1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004733
(4R)-1-(4-bromophenyl)-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080478
(4S)-1-(4-bromophenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 92717240
4-[1-[3-(2-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889075
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003706

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004739) is 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is O=C1CC(c2nc3ccccc3n2CCCOc2ccccc2Cl)CN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is KZPSCJNPMIPUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O2/c27-19-10-12-20(13-11-19)31-17-18(16-25(31)32)26-29-22-7-2-3-8-23(22)30(26)14-5-15-33-24-9-4-1-6-21(24)28/h1-4,6-13,18H,5,14-17H2.
What are the key properties of 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 524.85 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).