methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate

C20H18N2O6 — CID 135259626

IUPACmethyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C20H18N2O6/c1-22(15-11-18(23)28-16-7-5-4-6-13(15)16)12-8-9-17(26-2)14(10-12)21-19(24)20(25)27-3/h4-11H,1-3H3,(H,21,24)
InChIKeyKOUFLMCSOBPPLB-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate

methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate (PubChem CID 135259626) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
PubChem CID135259626
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C20H18N2O6/c1-22(15-11-18(23)28-16-7-5-4-6-13(15)16)12-8-9-17(26-2)14(10-12)21-19(24)20(25)27-3/h4-11H,1-3H3,(H,21,24)
InChIKeyKOUFLMCSOBPPLB-UHFFFAOYSA-N
XLogP2.68
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate (CID 135259626) is methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate is COC(=O)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate?
The InChIKey is KOUFLMCSOBPPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-22(15-11-18(23)28-16-7-5-4-6-13(15)16)12-8-9-17(26-2)14(10-12)21-19(24)20(25)27-3/h4-11H,1-3H3,(H,21,24).
What are the key properties of methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate?
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate has a molecular weight of 382.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate is sourced from PubChem (CID 135259626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).