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

C18H13NO4 — CID 58317032

IUPAC4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILESO=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C18H13NO4/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/h1-3,6-7,10H,5,9,11H2,(H,19,20,22)
InChIKeyQBOGCTXGYGKCJD-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.44
Rot. Bonds2

About 4-(4-phenylbut-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 58317032) has the molecular formula C18H13NO4 and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

Molecular Properties

Compound Name4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
PubChem CID58317032
Molecular FormulaC18H13NO4
Molecular Weight307.30 g/mol
Exact Mass307.08
IUPAC Name4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILESO=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C18H13NO4/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/h1-3,6-7,10H,5,9,11H2,(H,19,20,22)
InChIKeyQBOGCTXGYGKCJD-UHFFFAOYSA-N
XLogP1.44
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-fluorophenyl)methyl]-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187491
4-[(3-fluorophenyl)methyl]-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187598
4-[[4-(2-fluorophenyl)phenyl]methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317021
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-butyl-3-(4-fluorophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317202
4-benzyl-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187432
4-[3-(1-phenylcyclopropyl)propyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317011
4-benzyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317033
4-[(3-bromophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317070
4-(naphthalen-1-ylmethyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317112
4-[[4-(4-methylphenyl)phenyl]methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317129

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The IUPAC name of 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (CID 58317032) is 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.
What is the SMILES notation for 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The canonical SMILES for 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is O=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1.
What is the InChIKey of 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The InChIKey is QBOGCTXGYGKCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/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/h1-3,6-7,10H,5,9,11H2,(H,19,20,22).
What are the key properties of 4-(4-phenylbut-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 307.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is sourced from PubChem (CID 58317032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).