1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C26H24BrN3O2 — CID 4753955

IUPAC1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cccc(OCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1
InChIInChI=1S/C26H24BrN3O2/c1-18-5-4-6-22(15-18)32-14-13-29-24-8-3-2-7-23(24)28-26(29)19-16-25(31)30(17-19)21-11-9-20(27)10-12-21/h2-12,15,19H,13-14,16-17H2,1H3
InChIKeyIIPRACYDMDAUJX-UHFFFAOYSA-N
MW490.40 g/mol
LogP5.71
Rot. Bonds6

About 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 4753955) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID4753955
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC Name1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cccc(OCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1
InChIInChI=1S/C26H24BrN3O2/c1-18-5-4-6-22(15-18)32-14-13-29-24-8-3-2-7-23(24)28-26(29)19-16-25(31)30(17-19)21-11-9-20(27)10-12-21/h2-12,15,19H,13-14,16-17H2,1H3
InChIKeyIIPRACYDMDAUJX-UHFFFAOYSA-N
XLogP5.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004720
(4S)-1-(4-bromophenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 92717240
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814165
(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814582
1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005120
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 4753955) is 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(OCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)c1.
What is the InChIKey of 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is IIPRACYDMDAUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-18-5-4-6-22(15-18)32-14-13-29-24-8-3-2-7-23(24)28-26(29)19-16-25(31)30(17-19)21-11-9-20(27)10-12-21/h2-12,15,19H,13-14,16-17H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 490.40 g/mol, XLogP of 5.71, 6 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-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 4753955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).