[4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate

C18H19NO4 — CID 101334951

IUPAC[4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate
SMILESCC/C=C/c1cc(OC)c(OC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C18H19NO4/c1-4-5-7-13-10-15(21-2)17(16(11-13)22-3)23-18(20)14-8-6-9-19-12-14/h5-12H,4H2,1-3H3/b7-5+
InChIKeySMMSYTGTQFMQJH-FNORWQNLSA-N
MW313.35 g/mol
LogP3.74
Rot. Bonds6

About [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate

[4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate (PubChem CID 101334951) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate
PubChem CID101334951
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate
SMILESCC/C=C/c1cc(OC)c(OC(=O)c2cccnc2)c(OC)c1
InChIInChI=1S/C18H19NO4/c1-4-5-7-13-10-15(21-2)17(16(11-13)22-3)23-18(20)14-8-6-9-19-12-14/h5-12H,4H2,1-3H3/b7-5+
InChIKeySMMSYTGTQFMQJH-FNORWQNLSA-N
XLogP3.74
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate (CID 101334951) is [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate is CC/C=C/c1cc(OC)c(OC(=O)c2cccnc2)c(OC)c1.
What is the InChIKey of [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate?
The InChIKey is SMMSYTGTQFMQJH-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-5-7-13-10-15(21-2)17(16(11-13)22-3)23-18(20)14-8-6-9-19-12-14/h5-12H,4H2,1-3H3/b7-5+.
What are the key properties of [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate?
[4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-1-enyl]-2,6-dimethoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 101334951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).