(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate

C21H18O6 — CID 19172547

IUPAC(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
SMILESCC(=O)c1c(OC(=O)COc2cccc(C)c2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C21H18O6/c1-12-5-4-6-15(9-12)25-11-19(24)26-17-8-7-16-13(2)10-18(23)27-21(16)20(17)14(3)22/h4-10H,11H2,1-3H3
InChIKeyMCBHHQSGTNHCSA-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.60
Rot. Bonds5

About (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate

(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate (PubChem CID 19172547) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
PubChem CID19172547
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
SMILESCC(=O)c1c(OC(=O)COc2cccc(C)c2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C21H18O6/c1-12-5-4-6-15(9-12)25-11-19(24)26-17-8-7-16-13(2)10-18(23)27-21(16)20(17)14(3)22/h4-10H,11H2,1-3H3
InChIKeyMCBHHQSGTNHCSA-UHFFFAOYSA-N
XLogP3.60
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate?
The IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate (CID 19172547) is (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate.
What is the SMILES notation for (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate?
The canonical SMILES for (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate is CC(=O)c1c(OC(=O)COc2cccc(C)c2)ccc2c(C)cc(=O)oc12.
What is the InChIKey of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate?
The InChIKey is MCBHHQSGTNHCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-12-5-4-6-15(9-12)25-11-19(24)26-17-8-7-16-13(2)10-18(23)27-21(16)20(17)14(3)22/h4-10H,11H2,1-3H3.
What are the key properties of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate?
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate has a molecular weight of 366.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 19172547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).