2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid

C18H17NO4 — CID 175081207

IUPAC2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid
SMILESCc1cn(Cc2ccccc2)c(=O)c2c1C(=CC(=O)O)OCC2
InChIInChI=1S/C18H17NO4/c1-12-10-19(11-13-5-3-2-4-6-13)18(22)14-7-8-23-15(17(12)14)9-16(20)21/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
InChIKeyGQYZAFOJDFXETI-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.20
Rot. Bonds3

About 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid

2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid (PubChem CID 175081207) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid.

Molecular Properties

Compound Name2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid
PubChem CID175081207
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid
SMILESCc1cn(Cc2ccccc2)c(=O)c2c1C(=CC(=O)O)OCC2
InChIInChI=1S/C18H17NO4/c1-12-10-19(11-13-5-3-2-4-6-13)18(22)14-7-8-23-15(17(12)14)9-16(20)21/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
InChIKeyGQYZAFOJDFXETI-UHFFFAOYSA-N
XLogP2.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid?
The IUPAC name of 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid (CID 175081207) is 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid.
What is the SMILES notation for 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid?
The canonical SMILES for 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid is Cc1cn(Cc2ccccc2)c(=O)c2c1C(=CC(=O)O)OCC2.
What is the InChIKey of 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid?
The InChIKey is GQYZAFOJDFXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12-10-19(11-13-5-3-2-4-6-13)18(22)14-7-8-23-15(17(12)14)9-16(20)21/h2-6,9-10H,7-8,11H2,1H3,(H,20,21).
What are the key properties of 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid?
2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid has a molecular weight of 311.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-8-methyl-5-oxo-3,4-dihydropyrano[4,3-c]pyridin-1-ylidene)acetic acid is sourced from PubChem (CID 175081207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).