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

C21H19NO5 — CID 135259623

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C1CC1
InChIInChI=1S/C21H19NO5/c1-22(16-12-20(23)26-17-6-4-3-5-15(16)17)14-9-10-18(25-2)19(11-14)27-21(24)13-7-8-13/h3-6,9-13H,7-8H2,1-2H3
InChIKeyQMQNWNVCHVPQGP-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.88
Rot. Bonds5

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

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate (PubChem CID 135259623) 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] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate
PubChem CID135259623
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C1CC1
InChIInChI=1S/C21H19NO5/c1-22(16-12-20(23)26-17-6-4-3-5-15(16)17)14-9-10-18(25-2)19(11-14)27-21(24)13-7-8-13/h3-6,9-13H,7-8H2,1-2H3
InChIKeyQMQNWNVCHVPQGP-UHFFFAOYSA-N
XLogP3.88
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 ≤ 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] cyclopropanecarboxylate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate (CID 135259623) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C1CC1.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate?
The InChIKey is QMQNWNVCHVPQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-22(16-12-20(23)26-17-6-4-3-5-15(16)17)14-9-10-18(25-2)19(11-14)27-21(24)13-7-8-13/h3-6,9-13H,7-8H2,1-2H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] cyclopropanecarboxylate has a molecular weight of 365.39 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] cyclopropanecarboxylate is sourced from PubChem (CID 135259623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).