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

C29H29ClN2O5 — CID 149374507

IUPAC(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C6CCCCO6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C29H29ClN2O5/c30-22-14-24-23(31-29(32-24)37-27-16-36-26(15-33)28(27)34)13-21(22)19-8-4-17(5-9-19)18-6-10-20(11-7-18)25-3-1-2-12-35-25/h4-11,13-14,25-28,33-34H,1-3,12,15-16H2,(H,31,32)/t25?,26-,27-,28-/m1/s1
InChIKeyYKLXDEKLWWCIIS-RFBUSEEYSA-N
MW521.01 g/mol
LogP5.29
Rot. Bonds6

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

(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 149374507) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID149374507
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C6CCCCO6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C29H29ClN2O5/c30-22-14-24-23(31-29(32-24)37-27-16-36-26(15-33)28(27)34)13-21(22)19-8-4-17(5-9-19)18-6-10-20(11-7-18)25-3-1-2-12-35-25/h4-11,13-14,25-28,33-34H,1-3,12,15-16H2,(H,31,32)/t25?,26-,27-,28-/m1/s1
InChIKeyYKLXDEKLWWCIIS-RFBUSEEYSA-N
XLogP5.29
TPSA96.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R)-4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454
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
(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
5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123934079
(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 90043050
(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
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
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
(3R,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618756
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118640080
(2R)-4-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 144579788

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (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) is (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C6CCCCO6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.
What is the InChIKey of (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is YKLXDEKLWWCIIS-RFBUSEEYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c30-22-14-24-23(31-29(32-24)37-27-16-36-26(15-33)28(27)34)13-21(22)19-8-4-17(5-9-19)18-6-10-20(11-7-18)25-3-1-2-12-35-25/h4-11,13-14,25-28,33-34H,1-3,12,15-16H2,(H,31,32)/t25?,26-,27-,28-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 521.01 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 149374507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).