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

C24H24N2O3 — CID 123441650

IUPAC[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
SMILESCOc1cc(C=Cc2ccccc2)cc(OC(=O)c2cnc[nH]2)c1CC=C(C)C
InChIInChI=1S/C24H24N2O3/c1-17(2)9-12-20-22(28-3)13-19(11-10-18-7-5-4-6-8-18)14-23(20)29-24(27)21-15-25-16-26-21/h4-11,13-16H,12H2,1-3H3,(H,25,26)
InChIKeyHMWUNBPBQVVPEE-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.32
Rot. Bonds7

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

[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate (PubChem CID 123441650) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
PubChem CID123441650
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
SMILESCOc1cc(C=Cc2ccccc2)cc(OC(=O)c2cnc[nH]2)c1CC=C(C)C
InChIInChI=1S/C24H24N2O3/c1-17(2)9-12-20-22(28-3)13-19(11-10-18-7-5-4-6-8-18)14-23(20)29-24(27)21-15-25-16-26-21/h4-11,13-16H,12H2,1-3H3,(H,25,26)
InChIKeyHMWUNBPBQVVPEE-UHFFFAOYSA-N
XLogP5.32
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
CID 87960845
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
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
2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
CID 71626259

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
The IUPAC name of [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate (CID 123441650) is [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate.
What is the SMILES notation for [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
The canonical SMILES for [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate is COc1cc(C=Cc2ccccc2)cc(OC(=O)c2cnc[nH]2)c1CC=C(C)C.
What is the InChIKey of [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
The InChIKey is HMWUNBPBQVVPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-17(2)9-12-20-22(28-3)13-19(11-10-18-7-5-4-6-8-18)14-23(20)29-24(27)21-15-25-16-26-21/h4-11,13-16H,12H2,1-3H3,(H,25,26).
What are the key properties of [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate?
[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate is sourced from PubChem (CID 123441650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).