4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one

C29H30ClN3O2 — CID 17004549

IUPAC4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
SMILESCCC(C)c1ccc(OCCn2c(C3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H30ClN3O2/c1-3-20(2)21-8-14-25(15-9-21)35-17-16-32-27-7-5-4-6-26(27)31-29(32)22-18-28(34)33(19-22)24-12-10-23(30)11-13-24/h4-15,20,22H,3,16-19H2,1-2H3
InChIKeyWEMIAGCCQZFLES-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.80
Rot. Bonds8

About 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one

4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one (PubChem CID 17004549) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
PubChem CID17004549
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
SMILESCCC(C)c1ccc(OCCn2c(C3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H30ClN3O2/c1-3-20(2)21-8-14-25(15-9-21)35-17-16-32-27-7-5-4-6-26(27)31-29(32)22-18-28(34)33(19-22)24-12-10-23(30)11-13-24/h4-15,20,22H,3,16-19H2,1-2H3
InChIKeyWEMIAGCCQZFLES-UHFFFAOYSA-N
XLogP6.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 40852381
4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005238
(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
1-(4-chlorophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004543
(4R)-1-(4-ethoxyphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775581
(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813996
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one (CID 17004549) is 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one is CCC(C)c1ccc(OCCn2c(C3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
The InChIKey is WEMIAGCCQZFLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-3-20(2)21-8-14-25(15-9-21)35-17-16-32-27-7-5-4-6-26(27)31-29(32)22-18-28(34)33(19-22)24-12-10-23(30)11-13-24/h4-15,20,22H,3,16-19H2,1-2H3.
What are the key properties of 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).