(4-methyl-2-oxochromen-7-yl) benzoate

C17H12O4 — CID 827944

IUPAC(4-methyl-2-oxochromen-7-yl) benzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C17H12O4/c1-11-9-16(18)21-15-10-13(7-8-14(11)15)20-17(19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyJPNMSSAADBXSRO-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.32
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) benzoate

(4-methyl-2-oxochromen-7-yl) benzoate (PubChem CID 827944) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) benzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) benzoate
PubChem CID827944
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(4-methyl-2-oxochromen-7-yl) benzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C17H12O4/c1-11-9-16(18)21-15-10-13(7-8-14(11)15)20-17(19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyJPNMSSAADBXSRO-UHFFFAOYSA-N
XLogP3.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methyl-2-oxochromen-7-yl) benzoate 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 (4-methyl-2-oxochromen-7-yl) benzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) benzoate (CID 827944) is (4-methyl-2-oxochromen-7-yl) benzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) benzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) benzoate is Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) benzoate?
The InChIKey is JPNMSSAADBXSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-11-9-16(18)21-15-10-13(7-8-14(11)15)20-17(19)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) benzoate?
(4-methyl-2-oxochromen-7-yl) benzoate has a molecular weight of 280.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) benzoate is sourced from PubChem (CID 827944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).