3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one

C29H26ClN3O4 — CID 123453214

IUPAC3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one
SMILESO=C1NCCC1c1ccc(-c2ccc(-c3cc4nc(OC5COC6CCOC65)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3O4/c30-22-14-24-23(32-29(33-24)37-26-15-36-25-10-12-35-27(25)26)13-21(22)19-7-3-17(4-8-19)16-1-5-18(6-2-16)20-9-11-31-28(20)34/h1-8,13-14,20,25-27H,9-12,15H2,(H,31,34)(H,32,33)
InChIKeyQHZFHCBGRGDGET-UHFFFAOYSA-N
MW516.00 g/mol
LogP5.09
Rot. Bonds5

About 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one

3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one (PubChem CID 123453214) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one
PubChem CID123453214
Molecular FormulaC29H26ClN3O4
Molecular Weight516.00 g/mol
Exact Mass515.16
IUPAC Name3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one
SMILESO=C1NCCC1c1ccc(-c2ccc(-c3cc4nc(OC5COC6CCOC65)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3O4/c30-22-14-24-23(32-29(33-24)37-26-15-36-25-10-12-35-27(25)26)13-21(22)19-7-3-17(4-8-19)16-1-5-18(6-2-16)20-9-11-31-28(20)34/h1-8,13-14,20,25-27H,9-12,15H2,(H,31,34)(H,32,33)
InChIKeyQHZFHCBGRGDGET-UHFFFAOYSA-N
XLogP5.09
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 139504944
2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 157387506
6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 123216889
4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde
CID 162426206
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine
CID 138508909
2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-4H-1,2,4-triazol-3-one
CID 138508757
2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 90067478
2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-5-[4-(3-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 123868371
(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 149374507
3-[4-[4-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136625855
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 138508776
(2R,3R,4R)-4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one (CID 123453214) is 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one is O=C1NCCC1c1ccc(-c2ccc(-c3cc4nc(OC5COC6CCOC65)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one?
The InChIKey is QHZFHCBGRGDGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c30-22-14-24-23(32-29(33-24)37-26-15-36-25-10-12-35-27(25)26)13-21(22)19-7-3-17(4-8-19)16-1-5-18(6-2-16)20-9-11-31-28(20)34/h1-8,13-14,20,25-27H,9-12,15H2,(H,31,34)(H,32,33).
What are the key properties of 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one?
3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one has a molecular weight of 516.00 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 123453214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).