4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one

C28H29N3O4 — CID 43841597

IUPAC4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc4ccccc4n3CC(O)COc3ccccc3C)CC2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-19-7-3-6-10-26(19)35-18-22(32)17-31-25-9-5-4-8-24(25)29-28(31)20-15-27(33)30(16-20)21-11-13-23(34-2)14-12-21/h3-14,20,22,32H,15-18H2,1-2H3
InChIKeyJDMOMCPIFIUWIK-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.31
Rot. Bonds8

About 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one

4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 43841597) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID43841597
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc4ccccc4n3CC(O)COc3ccccc3C)CC2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-19-7-3-6-10-26(19)35-18-22(32)17-31-25-9-5-4-8-24(25)29-28(31)20-15-27(33)30(16-20)21-11-13-23(34-2)14-12-21/h3-14,20,22,32H,15-18H2,1-2H3
InChIKeyJDMOMCPIFIUWIK-UHFFFAOYSA-N
XLogP4.31
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-[1-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407551
(4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407555
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-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407824
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902139
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92902247
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 43841597) is 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2CC(c3nc4ccccc4n3CC(O)COc3ccccc3C)CC2=O)cc1.
What is the InChIKey of 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is JDMOMCPIFIUWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-7-3-6-10-26(19)35-18-22(32)17-31-25-9-5-4-8-24(25)29-28(31)20-15-27(33)30(16-20)21-11-13-23(34-2)14-12-21/h3-14,20,22,32H,15-18H2,1-2H3.
What are the key properties of 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 471.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 43841597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).