methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate

C29H26N2O6 — CID 162665812

IUPACmethyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)c(OC)c3)cc2/C=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C29H26N2O6/c1-35-27-16-19(6-14-25(27)32)4-10-22-18-24(11-5-20-7-15-26(33)28(17-20)36-2)31(30-22)23-12-8-21(9-13-23)29(34)37-3/h4-18,32-33H,1-3H3/b10-4+,11-5+
InChIKeyIPEQGXDJCBQXFI-ZVSIBQGLSA-N
MW498.54 g/mol
LogP5.43
Rot. Bonds8

About methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate

methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate (PubChem CID 162665812) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate
PubChem CID162665812
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Namemethyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)c(OC)c3)cc2/C=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C29H26N2O6/c1-35-27-16-19(6-14-25(27)32)4-10-22-18-24(11-5-20-7-15-26(33)28(17-20)36-2)31(30-22)23-12-8-21(9-13-23)29(34)37-3/h4-18,32-33H,1-3H3/b10-4+,11-5+
InChIKeyIPEQGXDJCBQXFI-ZVSIBQGLSA-N
XLogP5.43
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 135518353
2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol
CID 143757803
3,5-bis[2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazole-1-carboxamide
CID 137228772
3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazole-1-carboxamide
CID 135857202
4-[(E)-2-[1-(2-fluorophenyl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 137158246
[3,5-bis[2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]-pyridin-4-ylmethanone
CID 137228757
4-[(E)-2-[1-(4,5-dihydro-1H-imidazol-2-yl)-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 136505153
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(2-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 143764470
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4622236
1-(2,6-dimethylphenyl)-4,6-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-2-one
CID 155809153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate (CID 162665812) is methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)c(OC)c3)cc2/C=C/c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The InChIKey is IPEQGXDJCBQXFI-ZVSIBQGLSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-35-27-16-19(6-14-25(27)32)4-10-22-18-24(11-5-20-7-15-26(33)28(17-20)36-2)31(30-22)23-12-8-21(9-13-23)29(34)37-3/h4-18,32-33H,1-3H3/b10-4+,11-5+.
What are the key properties of methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate has a molecular weight of 498.54 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 162665812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).