4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C30H31ClFN3O2 — CID 17005685

IUPAC4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESCc1cc(OCCCCn2c(C3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C30H31ClFN3O2/c1-20-15-25(16-21(2)29(20)31)37-14-6-5-13-35-27-8-4-3-7-26(27)33-30(35)23-17-28(36)34(19-23)18-22-9-11-24(32)12-10-22/h3-4,7-12,15-16,23H,5-6,13-14,17-19H2,1-2H3
InChIKeyQGPBJHKNGGEYEK-UHFFFAOYSA-N
MW520.05 g/mol
LogP6.82
Rot. Bonds9

About 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 17005685) has the molecular formula C30H31ClFN3O2 and a molecular weight of 520.05 g/mol. Its IUPAC name is 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID17005685
Molecular FormulaC30H31ClFN3O2
Molecular Weight520.05 g/mol
Exact Mass519.21
IUPAC Name4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESCc1cc(OCCCCn2c(C3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C30H31ClFN3O2/c1-20-15-25(16-21(2)29(20)31)37-14-6-5-13-35-27-8-4-3-7-26(27)33-30(35)23-17-28(36)34(19-23)18-22-9-11-24(32)12-10-22/h3-4,7-12,15-16,23H,5-6,13-14,17-19H2,1-2H3
InChIKeyQGPBJHKNGGEYEK-UHFFFAOYSA-N
XLogP6.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 56.82
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

4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005650
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
1-[(4-fluorophenyl)methyl]-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005590
1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005570
(4R)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346319
(4S)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346317
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965198
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-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242774
(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812843

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 17005685) is 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is Cc1cc(OCCCCn2c(C3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is QGPBJHKNGGEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O2/c1-20-15-25(16-21(2)29(20)31)37-14-6-5-13-35-27-8-4-3-7-26(27)33-30(35)23-17-28(36)34(19-23)18-22-9-11-24(32)12-10-22/h3-4,7-12,15-16,23H,5-6,13-14,17-19H2,1-2H3.
What are the key properties of 4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 520.05 g/mol, XLogP of 6.82, 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-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 17005685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).