[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate

C26H26N2O5 — CID 123677417

IUPAC[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1c(C=Cc2ccccc2)cc(OC)c(CC=C(C)C)c1OC(=O)c1cnc[nH]1
InChIInChI=1S/C26H26N2O5/c1-17(2)10-13-20-22(31-3)14-19(12-11-18-8-6-5-7-9-18)23(26(30)32-4)24(20)33-25(29)21-15-27-16-28-21/h5-12,14-16H,13H2,1-4H3,(H,27,28)
InChIKeySYDADVKUGWLOMK-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.10
Rot. Bonds8

About [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate

[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate (PubChem CID 123677417) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
PubChem CID123677417
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
SMILESCOC(=O)c1c(C=Cc2ccccc2)cc(OC)c(CC=C(C)C)c1OC(=O)c1cnc[nH]1
InChIInChI=1S/C26H26N2O5/c1-17(2)10-13-20-22(31-3)14-19(12-11-18-8-6-5-7-9-18)23(26(30)32-4)24(20)33-25(29)21-15-27-16-28-21/h5-12,14-16H,13H2,1-4H3,(H,27,28)
InChIKeySYDADVKUGWLOMK-UHFFFAOYSA-N
XLogP5.10
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123441650
2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 141449050
methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
CID 154076825
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate
CID 86344234
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
CID 87960845
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
The IUPAC name of [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate (CID 123677417) is [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate.
What is the SMILES notation for [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
The canonical SMILES for [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate is COC(=O)c1c(C=Cc2ccccc2)cc(OC)c(CC=C(C)C)c1OC(=O)c1cnc[nH]1.
What is the InChIKey of [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
The InChIKey is SYDADVKUGWLOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17(2)10-13-20-22(31-3)14-19(12-11-18-8-6-5-7-9-18)23(26(30)32-4)24(20)33-25(29)21-15-27-16-28-21/h5-12,14-16H,13H2,1-4H3,(H,27,28).
What are the key properties of [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate is sourced from PubChem (CID 123677417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).