[2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate

C21H19NO5 — CID 14057643

IUPAC[2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate
SMILESC=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3
InChIKeyFACFRLQKTLEDNI-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.71
Rot. Bonds6

About [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate

[2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate (PubChem CID 14057643) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate
PubChem CID14057643
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate
SMILESC=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3
InChIKeyFACFRLQKTLEDNI-UHFFFAOYSA-N
XLogP3.71
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate?
The IUPAC name of [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate (CID 14057643) is [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate is C=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12.
What is the InChIKey of [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate?
The InChIKey is FACFRLQKTLEDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3.
What are the key properties of [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate?
[2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate is sourced from PubChem (CID 14057643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).