4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C22H22BrN3O2 — CID 4630375

IUPAC4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESC=C(Br)Cn1c(C2CC(=O)N(c3ccc(OCC)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H22BrN3O2/c1-3-28-18-10-8-17(9-11-18)25-14-16(12-21(25)27)22-24-19-6-4-5-7-20(19)26(22)13-15(2)23/h4-11,16H,2-3,12-14H2,1H3
InChIKeyPOAHPOZFYMDSPC-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.86
Rot. Bonds6

About 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 4630375) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
PubChem CID4630375
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESC=C(Br)Cn1c(C2CC(=O)N(c3ccc(OCC)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H22BrN3O2/c1-3-28-18-10-8-17(9-11-18)25-14-16(12-21(25)27)22-24-19-6-4-5-7-20(19)26(22)13-15(2)23/h4-11,16H,2-3,12-14H2,1H3
InChIKeyPOAHPOZFYMDSPC-UHFFFAOYSA-N
XLogP4.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17004665
(4R)-1-(4-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40639936
(4R)-1-(4-ethoxyphenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7574568
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584
(4R)-1-(4-ethoxyphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775581
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18888776
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
(4S)-1-(4-ethoxyphenyl)-4-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 92717220
1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003117
N,N-diethyl-2-[2-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 17005010
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005221

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 4630375) is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is C=C(Br)Cn1c(C2CC(=O)N(c3ccc(OCC)cc3)C2)nc2ccccc21.
What is the InChIKey of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The InChIKey is POAHPOZFYMDSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-3-28-18-10-8-17(9-11-18)25-14-16(12-21(25)27)22-24-19-6-4-5-7-20(19)26(22)13-15(2)23/h4-11,16H,2-3,12-14H2,1H3.
What are the key properties of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 440.34 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 4630375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).