[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate

C22H21NO5 — CID 135265494

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C=C(C)C
InChIInChI=1S/C22H21NO5/c1-14(2)11-21(24)28-20-12-15(9-10-19(20)26-4)23(3)17-13-22(25)27-18-8-6-5-7-16(17)18/h5-13H,1-4H3
InChIKeyVWCATIAWNDHMCI-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.44
Rot. Bonds5

About [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate (PubChem CID 135265494) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
PubChem CID135265494
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C=C(C)C
InChIInChI=1S/C22H21NO5/c1-14(2)11-21(24)28-20-12-15(9-10-19(20)26-4)23(3)17-13-22(25)27-18-8-6-5-7-16(17)18/h5-13H,1-4H3
InChIKeyVWCATIAWNDHMCI-UHFFFAOYSA-N
XLogP4.44
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.44
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] 3-methylbut-2-enoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate (CID 135265494) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C=C(C)C.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate?
The InChIKey is VWCATIAWNDHMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(2)11-21(24)28-20-12-15(9-10-19(20)26-4)23(3)17-13-22(25)27-18-8-6-5-7-16(17)18/h5-13H,1-4H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 4.44, 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] 3-methylbut-2-enoate is sourced from PubChem (CID 135265494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).