(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H26ClN3O2 — CID 40813469

IUPAC(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C27H26ClN3O2/c1-18-8-7-9-19(2)26(18)33-15-14-30-24-13-6-4-11-22(24)29-27(30)20-16-25(32)31(17-20)23-12-5-3-10-21(23)28/h3-13,20H,14-17H2,1-2H3/t20-/m0/s1
InChIKeyWRUUFBLJAATDAN-FQEVSTJZSA-N
MW459.98 g/mol
LogP5.91
Rot. Bonds6

About (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40813469) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40813469
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C27H26ClN3O2/c1-18-8-7-9-19(2)26(18)33-15-14-30-24-13-6-4-11-22(24)29-27(30)20-16-25(32)31(17-20)23-12-5-3-10-21(23)28/h3-13,20H,14-17H2,1-2H3/t20-/m0/s1
InChIKeyWRUUFBLJAATDAN-FQEVSTJZSA-N
XLogP5.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(2-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775493
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002662
(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40813705
4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889370
4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003170
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150
1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003547
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986
(4S)-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115919
1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889281
1-(2-chlorophenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889304
(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814582

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40813469) is (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(C)c1OCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is WRUUFBLJAATDAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-18-8-7-9-19(2)26(18)33-15-14-30-24-13-6-4-11-22(24)29-27(30)20-16-25(32)31(17-20)23-12-5-3-10-21(23)28/h3-13,20H,14-17H2,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 459.98 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40813469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).