4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C29H30ClN3O3 — CID 18878745

IUPAC4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccc(N2CC(c3nc4ccccc4n3CCCCOc3ccccc3Cl)CC2=O)cc1
InChIInChI=1S/C29H30ClN3O3/c1-2-35-23-15-13-22(14-16-23)33-20-21(19-28(33)34)29-31-25-10-4-5-11-26(25)32(29)17-7-8-18-36-27-12-6-3-9-24(27)30/h3-6,9-16,21H,2,7-8,17-20H2,1H3
InChIKeyMFVYDBXZINMOOB-UHFFFAOYSA-N
MW504.03 g/mol
LogP6.47
Rot. Bonds10

About 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 18878745) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
PubChem CID18878745
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccc(N2CC(c3nc4ccccc4n3CCCCOc3ccccc3Cl)CC2=O)cc1
InChIInChI=1S/C29H30ClN3O3/c1-2-35-23-15-13-22(14-16-23)33-20-21(19-28(33)34)29-31-25-10-4-5-11-26(25)32(29)17-7-8-18-36-27-12-6-3-9-24(27)30/h3-6,9-16,21H,2,7-8,17-20H2,1H3
InChIKeyMFVYDBXZINMOOB-UHFFFAOYSA-N
XLogP6.47
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814109
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584
1-(4-bromophenyl)-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004739
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 18878740
4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 17004230
1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739
4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005238
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003223
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005221
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003706

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 18878745) is 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccc(N2CC(c3nc4ccccc4n3CCCCOc3ccccc3Cl)CC2=O)cc1.
What is the InChIKey of 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The InChIKey is MFVYDBXZINMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-2-35-23-15-13-22(14-16-23)33-20-21(19-28(33)34)29-31-25-10-4-5-11-26(25)32(29)17-7-8-18-36-27-12-6-3-9-24(27)30/h3-6,9-16,21H,2,7-8,17-20H2,1H3.
What are the key properties of 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 504.03 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 18878745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).