8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide

C24H20FN3O5 — CID 90516062

IUPAC8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)NCCn3cnc(-c4ccc(F)cc4)cc3=O)c(=O)oc12
InChIInChI=1S/C24H20FN3O5/c1-2-32-20-5-3-4-16-12-18(24(31)33-22(16)20)23(30)26-10-11-28-14-27-19(13-21(28)29)15-6-8-17(25)9-7-15/h3-9,12-14H,2,10-11H2,1H3,(H,26,30)
InChIKeyJQTAZFWPGSYGBU-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.98
Rot. Bonds7

About 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide

8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide (PubChem CID 90516062) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
PubChem CID90516062
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Name8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)NCCn3cnc(-c4ccc(F)cc4)cc3=O)c(=O)oc12
InChIInChI=1S/C24H20FN3O5/c1-2-32-20-5-3-4-16-12-18(24(31)33-22(16)20)23(30)26-10-11-28-14-27-19(13-21(28)29)15-6-8-17(25)9-7-15/h3-9,12-14H,2,10-11H2,1H3,(H,26,30)
InChIKeyJQTAZFWPGSYGBU-UHFFFAOYSA-N
XLogP2.98
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide (CID 90516062) is 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide is CCOc1cccc2cc(C(=O)NCCn3cnc(-c4ccc(F)cc4)cc3=O)c(=O)oc12.
What is the InChIKey of 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is JQTAZFWPGSYGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-2-32-20-5-3-4-16-12-18(24(31)33-22(16)20)23(30)26-10-11-28-14-27-19(13-21(28)29)15-6-8-17(25)9-7-15/h3-9,12-14H,2,10-11H2,1H3,(H,26,30).
What are the key properties of 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 449.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90516062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).