[1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate

C27H26N2O4 — CID 123243241

IUPAC[1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate
SMILESCC(C)Oc1ccc(-n2cnc3cc(C=Cc4ccc(C(C)(O)OC=O)cc4)ccc32)cc1
InChIInChI=1S/C27H26N2O4/c1-19(2)33-24-13-11-23(12-14-24)29-17-28-25-16-21(8-15-26(25)29)5-4-20-6-9-22(10-7-20)27(3,31)32-18-30/h4-19,31H,1-3H3
InChIKeyOOJIMFGWEGOUDV-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.32
Rot. Bonds8

About [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate

[1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate (PubChem CID 123243241) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate.

Molecular Properties

Compound Name[1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate
PubChem CID123243241
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate
SMILESCC(C)Oc1ccc(-n2cnc3cc(C=Cc4ccc(C(C)(O)OC=O)cc4)ccc32)cc1
InChIInChI=1S/C27H26N2O4/c1-19(2)33-24-13-11-23(12-14-24)29-17-28-25-16-21(8-15-26(25)29)5-4-20-6-9-22(10-7-20)27(3,31)32-18-30/h4-19,31H,1-3H3
InChIKeyOOJIMFGWEGOUDV-UHFFFAOYSA-N
XLogP5.32
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethanol
CID 123252574
5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole
CID 162205453
1-(4-propan-2-ylphenyl)-5-[(Z)-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]benzimidazole
CID 175288205
2-[4-[6-methyl-3-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]phenyl]propan-2-ol
CID 146659111
5-[(Z)-2-(4-ethylphenyl)ethenyl]-1-(4-propan-2-ylphenyl)benzimidazole
CID 151682330
6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole
CID 134179369
5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole
CID 123425129
2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol
CID 164984097
N-[4-(5-methoxybenzimidazol-1-yl)phenyl]formamide
CID 86676154
1,6-bis(4-propan-2-yloxyphenyl)imidazo[4,5-c]pyridine;6-(1H-indol-5-yl)-1-(4-propan-2-yloxyphenyl)imidazo[4,5-c]pyridine;1-[4-[1-(4-propan-2-yloxyphenyl)imidazo[4,5-c]pyridin-6-yl]phenyl]ethanone;bis(2-[4-[9-(4-propan-2-yloxyphenyl)purin-2-yl]phenyl]propan-2-ol)
CID 167697970
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
5-methyl-3-(4-propan-2-yloxyphenyl)imidazole-4-carboxylic acid
CID 82484395

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate?
The IUPAC name of [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate (CID 123243241) is [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate.
What is the SMILES notation for [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate?
The canonical SMILES for [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate is CC(C)Oc1ccc(-n2cnc3cc(C=Cc4ccc(C(C)(O)OC=O)cc4)ccc32)cc1.
What is the InChIKey of [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate?
The InChIKey is OOJIMFGWEGOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-19(2)33-24-13-11-23(12-14-24)29-17-28-25-16-21(8-15-26(25)29)5-4-20-6-9-22(10-7-20)27(3,31)32-18-30/h4-19,31H,1-3H3.
What are the key properties of [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate?
[1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate has a molecular weight of 442.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate is sourced from PubChem (CID 123243241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).