1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H30ClN3O2 — CID 17003544

IUPAC1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESC=CCc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C30H30ClN3O2/c1-2-11-22-12-3-8-17-28(22)36-19-10-9-18-33-27-16-7-5-14-25(27)32-30(33)23-20-29(35)34(21-23)26-15-6-4-13-24(26)31/h2-8,12-17,23H,1,9-11,18-21H2
InChIKeyZPOAETCBJMWLCS-UHFFFAOYSA-N
MW500.04 g/mol
LogP6.80
Rot. Bonds10

About 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003544) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17003544
Molecular FormulaC30H30ClN3O2
Molecular Weight500.04 g/mol
Exact Mass499.20
IUPAC Name1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESC=CCc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C30H30ClN3O2/c1-2-11-22-12-3-8-17-28(22)36-19-10-9-18-33-27-16-7-5-14-25(27)32-30(33)23-20-29(35)34(21-23)26-15-6-4-13-24(26)31/h2-8,12-17,23H,1,9-11,18-21H2
InChIKeyZPOAETCBJMWLCS-UHFFFAOYSA-N
XLogP6.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005873
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003706
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003473
1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889281
1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003547
4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one
CID 18889265
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964772
(4R)-4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814109
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003223
(4S)-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115919
(4S)-1-(2-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775493

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003544) is 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is C=CCc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21.
What is the InChIKey of 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is ZPOAETCBJMWLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O2/c1-2-11-22-12-3-8-17-28(22)36-19-10-9-18-33-27-16-7-5-14-25(27)32-30(33)23-20-29(35)34(21-23)26-15-6-4-13-24(26)31/h2-8,12-17,23H,1,9-11,18-21H2.
What are the key properties of 1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2-chlorophenyl)-4-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 500.04 g/mol, XLogP of 6.80, 10 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-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).