(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one

C21H22ClN3O3 — CID 40698871

IUPAC(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOCCn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-27-10-9-24-17-6-4-3-5-16(17)23-21(24)14-11-20(26)25(13-14)18-12-15(22)7-8-19(18)28-2/h3-8,12,14H,9-11,13H2,1-2H3/t14-/m0/s1
InChIKeyAPFUKBQKNNGEJZ-AWEZNQCLSA-N
MW399.88 g/mol
LogP3.87
Rot. Bonds6

About (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40698871) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40698871
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOCCn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-27-10-9-24-17-6-4-3-5-16(17)23-21(24)14-11-20(26)25(13-14)18-12-15(22)7-8-19(18)28-2/h3-8,12,14H,9-11,13H2,1-2H3/t14-/m0/s1
InChIKeyAPFUKBQKNNGEJZ-AWEZNQCLSA-N
XLogP3.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40841120
1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17027757
(4R)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42387082
(4R)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35177293
(4R)-4-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40812275
(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35177303
1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17027750
(4R)-1-(5-chloro-2-methoxyphenyl)-4-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42387084
(4S)-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115919
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 4038407
(4S)-1-(2-methoxyphenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812273
1-(5-chloro-2-methoxyphenyl)-4-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 118984936

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 40698871) is (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one is COCCn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is APFUKBQKNNGEJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-27-10-9-24-17-6-4-3-5-16(17)23-21(24)14-11-20(26)25(13-14)18-12-15(22)7-8-19(18)28-2/h3-8,12,14H,9-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 399.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40698871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).