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

C23H24N2O6 — CID 135265449

IUPACmethyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C23H24N2O6/c1-25(18-14-23(28)31-19-8-5-4-7-16(18)19)15-11-12-20(29-2)17(13-15)24-21(26)9-6-10-22(27)30-3/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,24,26)
InChIKeyUQMISYRKOWXRNF-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.85
Rot. Bonds8

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

methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate (PubChem CID 135265449) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate
PubChem CID135265449
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C23H24N2O6/c1-25(18-14-23(28)31-19-8-5-4-7-16(18)19)15-11-12-20(29-2)17(13-15)24-21(26)9-6-10-22(27)30-3/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,24,26)
InChIKeyUQMISYRKOWXRNF-UHFFFAOYSA-N
XLogP3.85
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate?
The IUPAC name of methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate (CID 135265449) is methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate is COC(=O)CCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate?
The InChIKey is UQMISYRKOWXRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-25(18-14-23(28)31-19-8-5-4-7-16(18)19)15-11-12-20(29-2)17(13-15)24-21(26)9-6-10-22(27)30-3/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,24,26).
What are the key properties of methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate?
methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate has a molecular weight of 424.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-5-oxopentanoate is sourced from PubChem (CID 135265449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).