(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28ClN3O3 — CID 27408136

IUPAC(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C28H28ClN3O3/c1-18-7-12-24(13-19(18)2)35-17-23(33)16-32-26-6-4-3-5-25(26)30-28(32)20-14-27(34)31(15-20)22-10-8-21(29)9-11-22/h3-13,20,23,33H,14-17H2,1-2H3/t20-,23-/m0/s1
InChIKeyWROXJJZFQMDZMJ-REWPJTCUSA-N
MW490.00 g/mol
LogP5.27
Rot. Bonds7

About (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 27408136) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID27408136
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1C
InChIInChI=1S/C28H28ClN3O3/c1-18-7-12-24(13-19(18)2)35-17-23(33)16-32-26-6-4-3-5-25(26)30-28(32)20-14-27(34)31(15-20)22-10-8-21(29)9-11-22/h3-13,20,23,33H,14-17H2,1-2H3/t20-,23-/m0/s1
InChIKeyWROXJJZFQMDZMJ-REWPJTCUSA-N
XLogP5.27
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841598
(4S)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407569
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902168
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115992
1-tert-butyl-4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841692
(4R)-4-[1-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 27407541
(4R)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407824
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 27407791
(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408319

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 27408136) is (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1C.
What is the InChIKey of (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is WROXJJZFQMDZMJ-REWPJTCUSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-18-7-12-24(13-19(18)2)35-17-23(33)16-32-26-6-4-3-5-25(26)30-28(32)20-14-27(34)31(15-20)22-10-8-21(29)9-11-22/h3-13,20,23,33H,14-17H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 490.00 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 27408136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).