[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate

C20H19NO5 — CID 135265431

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C20H19NO5/c1-4-19(22)26-18-11-13(9-10-17(18)24-3)21(2)15-12-20(23)25-16-8-6-5-7-14(15)16/h5-12H,4H2,1-3H3
InChIKeyYRMHZEIZXABQCD-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.88
Rot. Bonds5

About [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate (PubChem CID 135265431) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate
PubChem CID135265431
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C20H19NO5/c1-4-19(22)26-18-11-13(9-10-17(18)24-3)21(2)15-12-20(23)25-16-8-6-5-7-14(15)16/h5-12H,4H2,1-3H3
InChIKeyYRMHZEIZXABQCD-UHFFFAOYSA-N
XLogP3.88
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.88
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 [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate (CID 135265431) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate is CCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate?
The InChIKey is YRMHZEIZXABQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-4-19(22)26-18-11-13(9-10-17(18)24-3)21(2)15-12-20(23)25-16-8-6-5-7-14(15)16/h5-12H,4H2,1-3H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate has a molecular weight of 353.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] propanoate is sourced from PubChem (CID 135265431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).