[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol

C27H23ClN4O3 — CID 123178462

IUPAC[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol
SMILESOCC1CC(Oc2nc3cc(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C27H23ClN4O3/c28-24-14-26-25(30-27(31-26)35-22-12-21(15-33)34-16-22)13-23(24)19-4-2-17(3-5-19)18-6-8-20(9-7-18)32-11-1-10-29-32/h1-11,13-14,21-22,33H,12,15-16H2,(H,30,31)
InChIKeyZCKAVNZCGKQLPP-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.26
Rot. Bonds6

About [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol

[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol (PubChem CID 123178462) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol
PubChem CID123178462
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC Name[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol
SMILESOCC1CC(Oc2nc3cc(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C27H23ClN4O3/c28-24-14-26-25(30-27(31-26)35-22-12-21(15-33)34-16-22)13-23(24)19-4-2-17(3-5-19)18-6-8-20(9-7-18)32-11-1-10-29-32/h1-11,13-14,21-22,33H,12,15-16H2,(H,30,31)
InChIKeyZCKAVNZCGKQLPP-UHFFFAOYSA-N
XLogP5.26
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454
5-[[6-chloro-5-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123811539
1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 123510960
(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
6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 145024199
(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
1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol
CID 144579804
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,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
(3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol
CID 139504880
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 145357520

Frequently Asked Questions

What is the IUPAC name of [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol?
The IUPAC name of [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol (CID 123178462) is [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol.
What is the SMILES notation for [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol?
The canonical SMILES for [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol is OCC1CC(Oc2nc3cc(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)c(Cl)cc3[nH]2)CO1.
What is the InChIKey of [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol?
The InChIKey is ZCKAVNZCGKQLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c28-24-14-26-25(30-27(31-26)35-22-12-21(15-33)34-16-22)13-23(24)19-4-2-17(3-5-19)18-6-8-20(9-7-18)32-11-1-10-29-32/h1-11,13-14,21-22,33H,12,15-16H2,(H,30,31).
What are the key properties of [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol?
[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol has a molecular weight of 486.96 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol is sourced from PubChem (CID 123178462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).