[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate

C26H25NO3 — CID 140661571

IUPAC[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
SMILESCOc1cc(/C=C/c2ccccc2)cc(OC(=O)c2ccccn2)c1CC=C(C)C
InChIInChI=1S/C26H25NO3/c1-19(2)12-15-22-24(29-3)17-21(14-13-20-9-5-4-6-10-20)18-25(22)30-26(28)23-11-7-8-16-27-23/h4-14,16-18H,15H2,1-3H3/b14-13+
InChIKeyXCHLAFSHLYOBIY-BUHFOSPRSA-N
MW399.49 g/mol
LogP5.99
Rot. Bonds7

About [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate

[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate (PubChem CID 140661571) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
PubChem CID140661571
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
SMILESCOc1cc(/C=C/c2ccccc2)cc(OC(=O)c2ccccn2)c1CC=C(C)C
InChIInChI=1S/C26H25NO3/c1-19(2)12-15-22-24(29-3)17-21(14-13-20-9-5-4-6-10-20)18-25(22)30-26(28)23-11-7-8-16-27-23/h4-14,16-18H,15H2,1-3H3/b14-13+
InChIKeyXCHLAFSHLYOBIY-BUHFOSPRSA-N
XLogP5.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
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

[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123441650
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
3-methoxy-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-2-(3-methylbut-2-enyl)phenol
CID 121371140
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
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
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

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate?
The IUPAC name of [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate (CID 140661571) is [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate.
What is the SMILES notation for [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate?
The canonical SMILES for [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate is COc1cc(/C=C/c2ccccc2)cc(OC(=O)c2ccccn2)c1CC=C(C)C.
What is the InChIKey of [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate?
The InChIKey is XCHLAFSHLYOBIY-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H25NO3/c1-19(2)12-15-22-24(29-3)17-21(14-13-20-9-5-4-6-10-20)18-25(22)30-26(28)23-11-7-8-16-27-23/h4-14,16-18H,15H2,1-3H3/b14-13+.
What are the key properties of [3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate?
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 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-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 140661571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).