1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H30ClN3O2 — CID 18889281

IUPAC1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(OCCCCn2c(C3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1
InChIInChI=1S/C29H30ClN3O2/c1-20-13-14-21(2)27(17-20)35-16-8-7-15-32-26-12-6-4-10-24(26)31-29(32)22-18-28(34)33(19-22)25-11-5-3-9-23(25)30/h3-6,9-14,17,22H,7-8,15-16,18-19H2,1-2H3
InChIKeyXKDZFXTXMDXQTB-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.69
Rot. Bonds8

About 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 18889281) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID18889281
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(OCCCCn2c(C3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1
InChIInChI=1S/C29H30ClN3O2/c1-20-13-14-21(2)27(17-20)35-16-8-7-15-32-26-12-6-4-10-24(26)31-29(32)22-18-28(34)33(19-22)25-11-5-3-9-23(25)30/h3-6,9-14,17,22H,7-8,15-16,18-19H2,1-2H3
InChIKeyXKDZFXTXMDXQTB-UHFFFAOYSA-N
XLogP6.69
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 ≤ 56.69
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

1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003547
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002887
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40852332
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003706
1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17027750
1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003544
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
(4S)-1-(2-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775493
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003223
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003473
(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813469

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 18889281) is 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C)c(OCCCCn2c(C3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)c1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is XKDZFXTXMDXQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-20-13-14-21(2)27(17-20)35-16-8-7-15-32-26-12-6-4-10-24(26)31-29(32)22-18-28(34)33(19-22)25-11-5-3-9-23(25)30/h3-6,9-14,17,22H,7-8,15-16,18-19H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 18889281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).