[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate

C18H19NO5 — CID 130417620

IUPAC[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)c1cccnc1
InChIInChI=1S/C18H19NO5/c1-21-15-11-17(23-3)16(22-2)10-13(15)7-5-9-24-18(20)14-6-4-8-19-12-14/h4-8,10-12H,9H2,1-3H3/b7-5+
InChIKeyGVMBMKUKYNQUJN-FNORWQNLSA-N
MW329.35 g/mol
LogP2.98
Rot. Bonds7

About [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate

[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate (PubChem CID 130417620) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate
PubChem CID130417620
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)c1cccnc1
InChIInChI=1S/C18H19NO5/c1-21-15-11-17(23-3)16(22-2)10-13(15)7-5-9-24-18(20)14-6-4-8-19-12-14/h4-8,10-12H,9H2,1-3H3/b7-5+
InChIKeyGVMBMKUKYNQUJN-FNORWQNLSA-N
XLogP2.98
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate?
The IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate (CID 130417620) is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate.
What is the SMILES notation for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate?
The canonical SMILES for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate is COc1cc(OC)c(OC)cc1/C=C/COC(=O)c1cccnc1.
What is the InChIKey of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate?
The InChIKey is GVMBMKUKYNQUJN-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19NO5/c1-21-15-11-17(23-3)16(22-2)10-13(15)7-5-9-24-18(20)14-6-4-8-19-12-14/h4-8,10-12H,9H2,1-3H3/b7-5+.
What are the key properties of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate?
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-3-carboxylate is sourced from PubChem (CID 130417620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).