4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one

C30H32ClN3O2 — CID 17005802

IUPAC4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCc1cc(OCCCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C30H32ClN3O2/c1-22-19-25(13-14-26(22)31)36-18-8-7-16-34-28-12-6-5-11-27(28)32-30(34)24-20-29(35)33(21-24)17-15-23-9-3-2-4-10-23/h2-6,9-14,19,24H,7-8,15-18,20-21H2,1H3
InChIKeyFDHIWCHZNIAYNV-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.42
Rot. Bonds10

About 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one

4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 17005802) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID17005802
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCc1cc(OCCCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C30H32ClN3O2/c1-22-19-25(13-14-26(22)31)36-18-8-7-16-34-28-12-6-5-11-27(28)32-30(34)24-20-29(35)33(21-24)17-15-23-9-3-2-4-10-23/h2-6,9-14,19,24H,7-8,15-18,20-21H2,1H3
InChIKeyFDHIWCHZNIAYNV-UHFFFAOYSA-N
XLogP6.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005801
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005745
4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005768
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889198
1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812843
(4R)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812840
(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813436
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole
CID 18878618
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 17005802) is 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is Cc1cc(OCCCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is FDHIWCHZNIAYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-22-19-25(13-14-26(22)31)36-18-8-7-16-34-28-12-6-5-11-27(28)32-30(34)24-20-29(35)33(21-24)17-15-23-9-3-2-4-10-23/h2-6,9-14,19,24H,7-8,15-18,20-21H2,1H3.
What are the key properties of 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 502.06 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 17005802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).