1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H26BrN3O2 — CID 17003305

IUPAC1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCn2c(C3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)c(C)c1
InChIInChI=1S/C27H26BrN3O2/c1-18-11-12-25(19(2)15-18)33-14-13-30-24-10-6-4-8-22(24)29-27(30)20-16-26(32)31(17-20)23-9-5-3-7-21(23)28/h3-12,15,20H,13-14,16-17H2,1-2H3
InChIKeyAMEDOHCAKUWWAU-UHFFFAOYSA-N
MW504.43 g/mol
LogP6.02
Rot. Bonds6

About 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003305) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17003305
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Name1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCn2c(C3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)c(C)c1
InChIInChI=1S/C27H26BrN3O2/c1-18-11-12-25(19(2)15-18)33-14-13-30-24-10-6-4-8-22(24)29-27(30)20-16-26(32)31(17-20)23-9-5-3-7-21(23)28/h3-12,15,20H,13-14,16-17H2,1-2H3
InChIKeyAMEDOHCAKUWWAU-UHFFFAOYSA-N
XLogP6.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(2-bromophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814623
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003309
1-(2-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003332
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002887
(4R)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35177293
1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002892
1-(2,4-dimethylphenyl)-4-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002889
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003305) is 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCn2c(C3CC(=O)N(c4ccccc4Br)C3)nc3ccccc32)c(C)c1.
What is the InChIKey of 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is AMEDOHCAKUWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c1-18-11-12-25(19(2)15-18)33-14-13-30-24-10-6-4-8-22(24)29-27(30)20-16-26(32)31(17-20)23-9-5-3-7-21(23)28/h3-12,15,20H,13-14,16-17H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 504.43 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).