(3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate

C21H15NO5 — CID 2784457

IUPAC(3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)c(=O)oc2c1c(=O)[nH]c1ccccc12
InChIInChI=1S/C21H15NO5/c1-12(23)26-19-15(11-13-7-3-2-4-8-13)21(25)27-18-14-9-5-6-10-16(14)22-20(24)17(18)19/h2-10H,11H2,1H3,(H,22,24)
InChIKeySCLQRMRWOIZQBN-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.15
Rot. Bonds3

About (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate

(3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate (PubChem CID 2784457) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate
PubChem CID2784457
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name(3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)c(=O)oc2c1c(=O)[nH]c1ccccc12
InChIInChI=1S/C21H15NO5/c1-12(23)26-19-15(11-13-7-3-2-4-8-13)21(25)27-18-14-9-5-6-10-16(14)22-20(24)17(18)19/h2-10H,11H2,1H3,(H,22,24)
InChIKeySCLQRMRWOIZQBN-UHFFFAOYSA-N
XLogP3.15
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate?
The IUPAC name of (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate (CID 2784457) is (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate.
What is the SMILES notation for (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate?
The canonical SMILES for (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate is CC(=O)Oc1c(Cc2ccccc2)c(=O)oc2c1c(=O)[nH]c1ccccc12.
What is the InChIKey of (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate?
The InChIKey is SCLQRMRWOIZQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-12(23)26-19-15(11-13-7-3-2-4-8-13)21(25)27-18-14-9-5-6-10-16(14)22-20(24)17(18)19/h2-10H,11H2,1H3,(H,22,24).
What are the key properties of (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate?
(3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate has a molecular weight of 361.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate is sourced from PubChem (CID 2784457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).