1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H26BrN3O3 — CID 17004751

IUPAC1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26BrN3O3/c1-33-22-11-13-23(14-12-22)34-16-4-15-30-25-6-3-2-5-24(25)29-27(30)19-17-26(32)31(18-19)21-9-7-20(28)8-10-21/h2-3,5-14,19H,4,15-18H2,1H3
InChIKeyFLEZBQKDAVCDKY-UHFFFAOYSA-N
MW520.43 g/mol
LogP5.80
Rot. Bonds8

About 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004751) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17004751
Molecular FormulaC27H26BrN3O3
Molecular Weight520.43 g/mol
Exact Mass519.12
IUPAC Name1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26BrN3O3/c1-33-22-11-13-23(14-12-22)34-16-4-15-30-25-6-3-2-5-24(25)29-27(30)19-17-26(32)31(18-19)21-9-7-20(28)8-10-21/h2-3,5-14,19H,4,15-18H2,1H3
InChIKeyFLEZBQKDAVCDKY-UHFFFAOYSA-N
XLogP5.80
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770
1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004720
(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
(4S)-1-(4-bromophenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 92717240
(4R)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40841127
(4R)-1-(4-bromophenyl)-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080478
1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004739
(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004751) is 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is FLEZBQKDAVCDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-33-22-11-13-23(14-12-22)34-16-4-15-30-25-6-3-2-5-24(25)29-27(30)19-17-26(32)31(18-19)21-9-7-20(28)8-10-21/h2-3,5-14,19H,4,15-18H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 520.43 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).