[2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate

C23H26N2O4 — CID 135468560

IUPAC[2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate
SMILESCCc1cc(/C(O)=C/c2nc3ccccc3n2C)c(O)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C23H26N2O4/c1-6-14-11-15(18(26)12-20(14)29-22(28)23(2,3)4)19(27)13-21-24-16-9-7-8-10-17(16)25(21)5/h7-13,26-27H,6H2,1-5H3/b19-13-
InChIKeyBUYDWMBIMWBQGN-UYRXBGFRSA-N
MW394.47 g/mol
LogP4.85
Rot. Bonds4

About [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate

[2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 135468560) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID135468560
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate
SMILESCCc1cc(/C(O)=C/c2nc3ccccc3n2C)c(O)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C23H26N2O4/c1-6-14-11-15(18(26)12-20(14)29-22(28)23(2,3)4)19(27)13-21-24-16-9-7-8-10-17(16)25(21)5/h7-13,26-27H,6H2,1-5H3/b19-13-
InChIKeyBUYDWMBIMWBQGN-UYRXBGFRSA-N
XLogP4.85
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate (CID 135468560) is [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate is CCc1cc(/C(O)=C/c2nc3ccccc3n2C)c(O)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is BUYDWMBIMWBQGN-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-6-14-11-15(18(26)12-20(14)29-22(28)23(2,3)4)19(27)13-21-24-16-9-7-8-10-17(16)25(21)5/h7-13,26-27H,6H2,1-5H3/b19-13-.
What are the key properties of [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate?
[2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 394.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-hydroxy-4-[(Z)-1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135468560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).