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

C29H30ClN3O2 — CID 16964617

IUPAC4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCc1cc(OCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C29H30ClN3O2/c1-19-15-24(16-20(2)28(19)30)35-14-13-32-26-12-8-7-11-25(26)31-29(32)23-17-27(34)33(18-23)21(3)22-9-5-4-6-10-22/h4-12,15-16,21,23H,13-14,17-18H2,1-3H3
InChIKeyNYLDWOOLETZOLT-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.46
Rot. Bonds7

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

4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (PubChem CID 16964617) 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-(1-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
PubChem CID16964617
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCc1cc(OCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C29H30ClN3O2/c1-19-15-24(16-20(2)28(19)30)35-14-13-32-26-12-8-7-11-25(26)31-29(32)23-17-27(34)33(18-23)21(3)22-9-5-4-6-10-22/h4-12,15-16,21,23H,13-14,17-18H2,1-3H3
InChIKeyNYLDWOOLETZOLT-UHFFFAOYSA-N
XLogP6.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964652
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964629
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005745
4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964661
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964651
4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964630
1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964635
4-(1-pentylbenzimidazol-2-yl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964563
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
4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964663
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 16965198

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (CID 16964617) is 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is Cc1cc(OCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The InChIKey is NYLDWOOLETZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-19-15-24(16-20(2)28(19)30)35-14-13-32-26-12-8-7-11-25(26)31-29(32)23-17-27(34)33(18-23)21(3)22-9-5-4-6-10-22/h4-12,15-16,21,23H,13-14,17-18H2,1-3H3.
What are the key properties of 4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.46, 7 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-(1-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 16964617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).