1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28BrN3O2 — CID 17003309

IUPAC1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccccc1OCCn1c(C2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21
InChIInChI=1S/C28H28BrN3O2/c1-19(2)21-9-3-8-14-26(21)34-16-15-31-25-13-7-5-11-23(25)30-28(31)20-17-27(33)32(18-20)24-12-6-4-10-22(24)29/h3-14,19-20H,15-18H2,1-2H3
InChIKeyXPVQNQKDTOYWAB-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.52
Rot. Bonds7

About 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003309) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17003309
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC Name1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccccc1OCCn1c(C2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21
InChIInChI=1S/C28H28BrN3O2/c1-19(2)21-9-3-8-14-26(21)34-16-15-31-25-13-7-5-11-23(25)30-28(31)20-17-27(33)32(18-20)24-12-6-4-10-22(24)29/h3-14,19-20H,15-18H2,1-2H3
InChIKeyXPVQNQKDTOYWAB-UHFFFAOYSA-N
XLogP6.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004710
1-(2-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003332
1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003305
1-(2-ethoxyphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003765
(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40964395
1-(4-chlorophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004543
(4R)-1-(2-bromophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814623
1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002562
1-(2-ethylphenyl)-4-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18888759
1-(2,4-dimethylphenyl)-4-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002889
4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003431
1-(2-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003355

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003309) is 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccccc1OCCn1c(C2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21.
What is the InChIKey of 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is XPVQNQKDTOYWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-19(2)21-9-3-8-14-26(21)34-16-15-31-25-13-7-5-11-23(25)30-28(31)20-17-27(33)32(18-20)24-12-6-4-10-22(24)29/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 518.46 g/mol, XLogP of 6.52, 7 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-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).