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

C20H17NO5 — CID 135265398

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C20H17NO5/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/h4-12H,1H2,2-3H3
InChIKeyKGSSTDJWZGLALN-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.66
Rot. Bonds5

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

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate (PubChem CID 135265398) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
PubChem CID135265398
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C20H17NO5/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/h4-12H,1H2,2-3H3
InChIKeyKGSSTDJWZGLALN-UHFFFAOYSA-N
XLogP3.66
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.66
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] prop-2-enoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate (CID 135265398) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate is C=CC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate?
The InChIKey is KGSSTDJWZGLALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/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/h4-12H,1H2,2-3H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate has a molecular weight of 351.36 g/mol, XLogP of 3.66, 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] prop-2-enoate is sourced from PubChem (CID 135265398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).