ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate

C25H26N2O3+2 — CID 66550366

IUPACethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate
SMILESCCOC(=O)c1cc(/C=C/c2cc[n+](C)cc2)c(O)c(/C=C/c2cc[n+](C)cc2)c1
InChIInChI=1S/C25H25N2O3/c1-4-30-25(29)23-17-21(7-5-19-9-13-26(2)14-10-19)24(28)22(18-23)8-6-20-11-15-27(3)16-12-20/h5-18H,4H2,1-3H3/q+1/p+1
InChIKeyVPLJYFOLQDQWRC-UHFFFAOYSA-O
MW402.49 g/mol
LogP3.56
Rot. Bonds6

About ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate

ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate (PubChem CID 66550366) has the molecular formula C25H26N2O3+2 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate
PubChem CID66550366
Molecular FormulaC25H26N2O3+2
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Nameethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate
SMILESCCOC(=O)c1cc(/C=C/c2cc[n+](C)cc2)c(O)c(/C=C/c2cc[n+](C)cc2)c1
InChIInChI=1S/C25H25N2O3/c1-4-30-25(29)23-17-21(7-5-19-9-13-26(2)14-10-19)24(28)22(18-23)8-6-20-11-15-27(3)16-12-20/h5-18H,4H2,1-3H3/q+1/p+1
InChIKeyVPLJYFOLQDQWRC-UHFFFAOYSA-O
XLogP3.56
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate?
The IUPAC name of ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate (CID 66550366) is ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate?
The canonical SMILES for ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate is CCOC(=O)c1cc(/C=C/c2cc[n+](C)cc2)c(O)c(/C=C/c2cc[n+](C)cc2)c1.
What is the InChIKey of ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate?
The InChIKey is VPLJYFOLQDQWRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N2O3/c1-4-30-25(29)23-17-21(7-5-19-9-13-26(2)14-10-19)24(28)22(18-23)8-6-20-11-15-27(3)16-12-20/h5-18H,4H2,1-3H3/q+1/p+1.
What are the key properties of ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate?
ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate has a molecular weight of 402.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate is sourced from PubChem (CID 66550366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).