4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

C24H26ClN3O2 — CID 6491138

IUPAC4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C24H26ClN3O2/c1-2-13-27-17-18(16-23(27)29)24-26-21-7-3-4-8-22(21)28(24)14-5-6-15-30-20-11-9-19(25)10-12-20/h2-4,7-12,18H,1,5-6,13-17H2
InChIKeyDMVPLLODPYNUCR-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.05
Rot. Bonds9

About 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 6491138) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID6491138
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C24H26ClN3O2/c1-2-13-27-17-18(16-23(27)29)24-26-21-7-3-4-8-22(21)28(24)14-5-6-15-30-20-11-9-19(25)10-12-20/h2-4,7-12,18H,1,5-6,13-17H2
InChIKeyDMVPLLODPYNUCR-UHFFFAOYSA-N
XLogP5.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002482
4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 6491124
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005650
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 3161597
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813996
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128
1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 4038407
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (CID 6491138) is 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1CC(c2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is DMVPLLODPYNUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-2-13-27-17-18(16-23(27)29)24-26-21-7-3-4-8-22(21)28(24)14-5-6-15-30-20-11-9-19(25)10-12-20/h2-4,7-12,18H,1,5-6,13-17H2.
What are the key properties of 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 423.94 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 6491138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).