6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one

C20H15NO6 — CID 2446949

IUPAC6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12
InChIInChI=1S/C20H15NO6/c1-11-6-20(24)27-18-8-13(3-4-14(11)18)25-9-16(22)12-2-5-17-15(7-12)21-19(23)10-26-17/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyAKSUFPLVSBMMGW-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.69
Rot. Bonds4

About 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one

6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2446949) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2446949
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12
InChIInChI=1S/C20H15NO6/c1-11-6-20(24)27-18-8-13(3-4-14(11)18)25-9-16(22)12-2-5-17-15(7-12)21-19(23)10-26-17/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyAKSUFPLVSBMMGW-UHFFFAOYSA-N
XLogP2.69
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one (CID 2446949) is 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one is Cc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12.
What is the InChIKey of 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AKSUFPLVSBMMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6/c1-11-6-20(24)27-18-8-13(3-4-14(11)18)25-9-16(22)12-2-5-17-15(7-12)21-19(23)10-26-17/h2-8H,9-10H2,1H3,(H,21,23).
What are the key properties of 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 365.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2446949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).