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

C21H19NO5 — CID 135265395

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C21H19NO5/c1-13(2)21(24)27-19-11-14(9-10-18(19)25-4)22(3)16-12-20(23)26-17-8-6-5-7-15(16)17/h5-12H,1H2,2-4H3
InChIKeyILNKFVHFFBBCEF-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.05
Rot. Bonds5

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

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate (PubChem CID 135265395) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate
PubChem CID135265395
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C21H19NO5/c1-13(2)21(24)27-19-11-14(9-10-18(19)25-4)22(3)16-12-20(23)26-17-8-6-5-7-15(16)17/h5-12H,1H2,2-4H3
InChIKeyILNKFVHFFBBCEF-UHFFFAOYSA-N
XLogP4.05
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] 2-methylprop-2-enoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate (CID 135265395) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate?
The InChIKey is ILNKFVHFFBBCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13(2)21(24)27-19-11-14(9-10-18(19)25-4)22(3)16-12-20(23)26-17-8-6-5-7-15(16)17/h5-12H,1H2,2-4H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 2-methylprop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 4.05, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 135265395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).