[2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate

C19H21NO4 — CID 6312191

IUPAC[2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate
SMILESCCC/C=C/c1cc(OC)c(OC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C19H21NO4/c1-4-5-6-8-14-11-16(22-2)18(17(12-14)23-3)24-19(21)15-9-7-10-20-13-15/h6-13H,4-5H2,1-3H3/b8-6+
InChIKeyVMYYSXDIRLLEFE-SOFGYWHQSA-N
MW327.38 g/mol
LogP4.13
Rot. Bonds7

About [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate

[2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate (PubChem CID 6312191) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate
PubChem CID6312191
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate
SMILESCCC/C=C/c1cc(OC)c(OC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C19H21NO4/c1-4-5-6-8-14-11-16(22-2)18(17(12-14)23-3)24-19(21)15-9-7-10-20-13-15/h6-13H,4-5H2,1-3H3/b8-6+
InChIKeyVMYYSXDIRLLEFE-SOFGYWHQSA-N
XLogP4.13
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
CID 215890
Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methoxyphenyl nicotinate
CID 532682
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Phenyl 3-pyridinecarboxylate
CID 77018
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl ester
CID 718402
4-Formyl-2-methoxyphenyl pyridine-3-carboxylate
CID 889780
2-Methylphenyl nicotinate
CID 829373
2,5-Dimethylphenyl nicotinate
CID 835400
3,5-Dimethylphenyl nicotinate
CID 881025
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate (CID 6312191) is [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate is CCC/C=C/c1cc(OC)c(OC(=O)c2cccnc2)c(OC)c1.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate?
The InChIKey is VMYYSXDIRLLEFE-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-5-6-8-14-11-16(22-2)18(17(12-14)23-3)24-19(21)15-9-7-10-20-13-15/h6-13H,4-5H2,1-3H3/b8-6+.
What are the key properties of [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate?
[2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-pent-1-enyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 6312191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).