5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

C29H30ClN3O5 — CID 123934079

IUPAC5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OCC(Oc2nc3cc(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(Cl)cc3[nH]2)CC1O
InChIInChI=1S/C29H30ClN3O5/c30-23-13-25-24(32-29(33-25)38-21-11-26(35)28(15-34)37-16-21)12-22(23)19-5-1-17(2-6-19)18-3-7-20(8-4-18)27-14-31-9-10-36-27/h1-8,12-13,21,26-28,31,34-35H,9-11,14-16H2,(H,32,33)
InChIKeyQBUZXQFIQYTDKM-UHFFFAOYSA-N
MW536.03 g/mol
LogP4.10
Rot. Bonds6

About 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 123934079) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID123934079
Molecular FormulaC29H30ClN3O5
Molecular Weight536.03 g/mol
Exact Mass535.19
IUPAC Name5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OCC(Oc2nc3cc(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(Cl)cc3[nH]2)CC1O
InChIInChI=1S/C29H30ClN3O5/c30-23-13-25-24(32-29(33-25)38-21-11-26(35)28(15-34)37-16-21)12-22(23)19-5-1-17(2-6-19)18-3-7-20(8-4-18)27-14-31-9-10-36-27/h1-8,12-13,21,26-28,31,34-35H,9-11,14-16H2,(H,32,33)
InChIKeyQBUZXQFIQYTDKM-UHFFFAOYSA-N
XLogP4.10
TPSA108.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,5R)-5-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90059395
(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
(2R,3R,4R)-4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454
[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol
CID 123178462
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 118276452
1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 123510960
(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077322
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
(2R,3S,5R)-5-[[6-chloro-5-[4-[4-(1,3-oxazol-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077343
5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123770443
4-[4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]butanoic acid
CID 123540507
(2R,3S,5R)-5-[[6-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077439

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 123934079) is 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is OCC1OCC(Oc2nc3cc(-c4ccc(-c5ccc(C6CNCCO6)cc5)cc4)c(Cl)cc3[nH]2)CC1O.
What is the InChIKey of 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is QBUZXQFIQYTDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c30-23-13-25-24(32-29(33-25)38-21-11-26(35)28(15-34)37-16-21)12-22(23)19-5-1-17(2-6-19)18-3-7-20(8-4-18)27-14-31-9-10-36-27/h1-8,12-13,21,26-28,31,34-35H,9-11,14-16H2,(H,32,33).
What are the key properties of 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 536.03 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 123934079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).