(4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate

C19H15NO6 — CID 1088811

IUPAC(4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)Oc3ccc(NC(C)=O)cc3)cc2c1
InChIInChI=1S/C19H15NO6/c1-11(21)20-13-3-5-14(6-4-13)25-18(22)16-10-12-9-15(24-2)7-8-17(12)26-19(16)23/h3-10H,1-2H3,(H,20,21)
InChIKeyUHBUTDNQELOJPO-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.98
Rot. Bonds4

About (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate

(4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 1088811) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate
PubChem CID1088811
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)Oc3ccc(NC(C)=O)cc3)cc2c1
InChIInChI=1S/C19H15NO6/c1-11(21)20-13-3-5-14(6-4-13)25-18(22)16-10-12-9-15(24-2)7-8-17(12)26-19(16)23/h3-10H,1-2H3,(H,20,21)
InChIKeyUHBUTDNQELOJPO-UHFFFAOYSA-N
XLogP2.98
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
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 (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate (CID 1088811) is (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate is COc1ccc2oc(=O)c(C(=O)Oc3ccc(NC(C)=O)cc3)cc2c1.
What is the InChIKey of (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is UHBUTDNQELOJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-11(21)20-13-3-5-14(6-4-13)25-18(22)16-10-12-9-15(24-2)7-8-17(12)26-19(16)23/h3-10H,1-2H3,(H,20,21).
What are the key properties of (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate?
(4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 1088811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).