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

C29H30ClN3O2 — CID 17005745

IUPAC4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCc1cc(OCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C29H30ClN3O2/c1-20-16-24(17-21(2)28(20)30)35-15-14-33-26-11-7-6-10-25(26)31-29(33)23-18-27(34)32(19-23)13-12-22-8-4-3-5-9-22/h3-11,16-17,23H,12-15,18-19H2,1-2H3
InChIKeyIDYUGGKLXKIPFG-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.94
Rot. Bonds8

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

4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 17005745) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID17005745
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCc1cc(OCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C29H30ClN3O2/c1-20-16-24(17-21(2)28(20)30)35-15-14-33-26-11-7-6-10-25(26)31-29(33)23-18-27(34)32(19-23)13-12-22-8-4-3-5-9-22/h3-11,16-17,23H,12-15,18-19H2,1-2H3
InChIKeyIDYUGGKLXKIPFG-UHFFFAOYSA-N
XLogP5.94
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 ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005802
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005801
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
4-(1-benzylbenzimidazol-2-yl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005702
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964617
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005685
4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005768
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005726
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002423
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-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242677
(4R)-1-butyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 95055110

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 17005745) is 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is Cc1cc(OCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is IDYUGGKLXKIPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-20-16-24(17-21(2)28(20)30)35-15-14-33-26-11-7-6-10-25(26)31-29(33)23-18-27(34)32(19-23)13-12-22-8-4-3-5-9-22/h3-11,16-17,23H,12-15,18-19H2,1-2H3.
What are the key properties of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 488.03 g/mol, XLogP of 5.94, 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-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 17005745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).