1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H25BrClN3O2 — CID 19242677

IUPAC1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(OCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C27H25BrClN3O2/c1-17-12-22(13-18(2)26(17)29)34-11-10-31-24-9-4-3-8-23(24)30-27(31)19-14-25(33)32(16-19)21-7-5-6-20(28)15-21/h3-9,12-13,15,19H,10-11,14,16H2,1-2H3
InChIKeyGSFSRORYDIEEIU-UHFFFAOYSA-N
MW538.87 g/mol
LogP6.67
Rot. Bonds6

About 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 19242677) has the molecular formula C27H25BrClN3O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID19242677
Molecular FormulaC27H25BrClN3O2
Molecular Weight538.87 g/mol
Exact Mass537.08
IUPAC Name1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(OCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C27H25BrClN3O2/c1-17-12-22(13-18(2)26(17)29)34-11-10-31-24-9-4-3-8-23(24)30-27(31)19-14-25(33)32(16-19)21-7-5-6-20(28)15-21/h3-9,12-13,15,19H,10-11,14,16H2,1-2H3
InChIKeyGSFSRORYDIEEIU-UHFFFAOYSA-N
XLogP6.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 17003941
1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242710
1-(3-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242591
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
(4R)-1-(3-chlorophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813563
1-(3-bromophenyl)-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242714
(4R)-1-(3-chlorophenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813543
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
1-(3-bromophenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242712
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002579
(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813546
(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 19242677) is 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cc(OCCn2c(C3CC(=O)N(c4cccc(Br)c4)C3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is GSFSRORYDIEEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O2/c1-17-12-22(13-18(2)26(17)29)34-11-10-31-24-9-4-3-8-23(24)30-27(31)19-14-25(33)32(16-19)21-7-5-6-20(28)15-21/h3-9,12-13,15,19H,10-11,14,16H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 538.87 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 19242677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).