3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde

C20H17NO4 — CID 86290459

IUPAC3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde
SMILESO=Cc1c(O)ccc2c3c(c(=O)oc12)CN(Cc1ccccc1)CC3
InChIInChI=1S/C20H17NO4/c22-12-17-18(23)7-6-15-14-8-9-21(10-13-4-2-1-3-5-13)11-16(14)20(24)25-19(15)17/h1-7,12,23H,8-11H2
InChIKeyQYLNBQAISALMNC-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.87
Rot. Bonds3

About 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde

3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde (PubChem CID 86290459) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde.

Molecular Properties

Compound Name3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde
PubChem CID86290459
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde
SMILESO=Cc1c(O)ccc2c3c(c(=O)oc12)CN(Cc1ccccc1)CC3
InChIInChI=1S/C20H17NO4/c22-12-17-18(23)7-6-15-14-8-9-21(10-13-4-2-1-3-5-13)11-16(14)20(24)25-19(15)17/h1-7,12,23H,8-11H2
InChIKeyQYLNBQAISALMNC-UHFFFAOYSA-N
XLogP2.87
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde?
The IUPAC name of 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde (CID 86290459) is 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde.
What is the SMILES notation for 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde?
The canonical SMILES for 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde is O=Cc1c(O)ccc2c3c(c(=O)oc12)CN(Cc1ccccc1)CC3.
What is the InChIKey of 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde?
The InChIKey is QYLNBQAISALMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-12-17-18(23)7-6-15-14-8-9-21(10-13-4-2-1-3-5-13)11-16(14)20(24)25-19(15)17/h1-7,12,23H,8-11H2.
What are the key properties of 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde?
3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde has a molecular weight of 335.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-7-carbaldehyde is sourced from PubChem (CID 86290459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).