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

C27H26BrN3O2 — CID 17004720

IUPAC1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(OCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26BrN3O2/c1-2-19-7-13-23(14-8-19)33-16-15-30-25-6-4-3-5-24(25)29-27(30)20-17-26(32)31(18-20)22-11-9-21(28)10-12-22/h3-14,20H,2,15-18H2,1H3
InChIKeyMMRQOWNBIDFYHK-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.96
Rot. Bonds7

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

1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004720) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17004720
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Name1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(OCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26BrN3O2/c1-2-19-7-13-23(14-8-19)33-16-15-30-25-6-4-3-5-24(25)29-27(30)20-17-26(32)31(18-20)22-11-9-21(28)10-12-22/h3-14,20H,2,15-18H2,1H3
InChIKeyMMRQOWNBIDFYHK-UHFFFAOYSA-N
XLogP5.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 17004855
1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
1-(3-bromophenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242712
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964783
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753955
(4R)-1-(4-ethoxyphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775581
(4S)-1-(4-bromophenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 92717240
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004720) is 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is CCc1ccc(OCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is MMRQOWNBIDFYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c1-2-19-7-13-23(14-8-19)33-16-15-30-25-6-4-3-5-24(25)29-27(30)20-17-26(32)31(18-20)22-11-9-21(28)10-12-22/h3-14,20H,2,15-18H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 504.43 g/mol, XLogP of 5.96, 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-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).