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

C28H28ClN3O3 — CID 35177303

IUPAC(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28ClN3O3/c1-3-19-8-11-22(12-9-19)35-15-14-31-24-7-5-4-6-23(24)30-28(31)20-16-27(33)32(18-20)25-17-21(29)10-13-26(25)34-2/h4-13,17,20H,3,14-16,18H2,1-2H3/t20-/m0/s1
InChIKeyRHNXBMGUVFBIEH-FQEVSTJZSA-N
MW490.00 g/mol
LogP5.86
Rot. Bonds8

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

(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 35177303) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID35177303
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28ClN3O3/c1-3-19-8-11-22(12-9-19)35-15-14-31-24-7-5-4-6-23(24)30-28(31)20-16-27(33)32(18-20)25-17-21(29)10-13-26(25)34-2/h4-13,17,20H,3,14-16,18H2,1-2H3/t20-/m0/s1
InChIKeyRHNXBMGUVFBIEH-FQEVSTJZSA-N
XLogP5.86
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40812275
(4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115911
(4R)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42387082
1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17027757
(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40698871
(4R)-1-(5-chloro-2-methylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813615
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 4038407
1-(2,5-dimethoxyphenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4754289
(4S)-1-(2-methoxyphenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812273
(4R)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35177293
1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17027750
(4S)-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115919

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 35177303) is (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is CCc1ccc(OCCn2c([C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is RHNXBMGUVFBIEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-3-19-8-11-22(12-9-19)35-15-14-31-24-7-5-4-6-23(24)30-28(31)20-16-27(33)32(18-20)25-17-21(29)10-13-26(25)34-2/h4-13,17,20H,3,14-16,18H2,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 490.00 g/mol, XLogP of 5.86, 8 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-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 35177303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).