4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

C30H22N2O8 — CID 161307205

IUPAC4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILESC#CCCc1cc(=O)oc2c1C(=O)NC(=O)C2.O=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C18H13NO4.C12H9NO4/c20-15-11-14-17(18(22)19-15)13(10-16(21)23-14)9-5-4-8-12-6-2-1-3-7-12;1-2-3-4-7-5-10(15)17-8-6-9(14)13-12(16)11(7)8/h1-3,6-7,10H,5,9,11H2,(H,19,20,22);1,5H,3-4,6H2,(H,13,14,16)
InChIKeyVIKJRGDKTFYKJY-UHFFFAOYSA-N
MW538.51 g/mol
LogP1.45
Rot. Bonds4

About 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (PubChem CID 161307205) has the molecular formula C30H22N2O8 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

Molecular Properties

Compound Name4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
PubChem CID161307205
Molecular FormulaC30H22N2O8
Molecular Weight538.51 g/mol
Exact Mass538.14
IUPAC Name4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILESC#CCCc1cc(=O)oc2c1C(=O)NC(=O)C2.O=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C18H13NO4.C12H9NO4/c20-15-11-14-17(18(22)19-15)13(10-16(21)23-14)9-5-4-8-12-6-2-1-3-7-12;1-2-3-4-7-5-10(15)17-8-6-9(14)13-12(16)11(7)8/h1-3,6-7,10H,5,9,11H2,(H,19,20,22);1,5H,3-4,6H2,(H,13,14,16)
InChIKeyVIKJRGDKTFYKJY-UHFFFAOYSA-N
XLogP1.45
TPSA152.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-fluorophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317164
4-[(3-fluorophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317169
4-[3-(1-phenylcyclopropyl)propyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317011
4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317032
4-benzyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317033
4-[[4-(4-methylphenyl)phenyl]methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317129
3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile
CID 58317133
4-butyl-3-phenyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317137
4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317159
4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 123225855
4-hydroxy-3H-pyridine-2,6-dione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 123475788
5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 159450744

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The IUPAC name of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (CID 161307205) is 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.
What is the SMILES notation for 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The canonical SMILES for 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is C#CCCc1cc(=O)oc2c1C(=O)NC(=O)C2.O=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1.
What is the InChIKey of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The InChIKey is VIKJRGDKTFYKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4.C12H9NO4/c20-15-11-14-17(18(22)19-15)13(10-16(21)23-14)9-5-4-8-12-6-2-1-3-7-12;1-2-3-4-7-5-10(15)17-8-6-9(14)13-12(16)11(7)8/h1-3,6-7,10H,5,9,11H2,(H,19,20,22);1,5H,3-4,6H2,(H,13,14,16).
What are the key properties of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione has a molecular weight of 538.51 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is sourced from PubChem (CID 161307205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).