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

C23H23NO5 — CID 135259673

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C23H23NO5/c1-4-5-6-11-22(25)29-21-14-16(12-13-20(21)27-3)24(2)18-15-23(26)28-19-10-8-7-9-17(18)19/h6-15H,4-5H2,1-3H3/b11-6+
InChIKeyWCFYNEUEYVNFKN-IZZDOVSWSA-N
MW393.44 g/mol
LogP4.83
Rot. Bonds7

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

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate (PubChem CID 135259673) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate
PubChem CID135259673
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C23H23NO5/c1-4-5-6-11-22(25)29-21-14-16(12-13-20(21)27-3)24(2)18-15-23(26)28-19-10-8-7-9-17(18)19/h6-15H,4-5H2,1-3H3/b11-6+
InChIKeyWCFYNEUEYVNFKN-IZZDOVSWSA-N
XLogP4.83
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.83
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] (E)-hex-2-enoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate (CID 135259673) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate is CCC/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] (E)-hex-2-enoate?
The InChIKey is WCFYNEUEYVNFKN-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-5-6-11-22(25)29-21-14-16(12-13-20(21)27-3)24(2)18-15-23(26)28-19-10-8-7-9-17(18)19/h6-15H,4-5H2,1-3H3/b11-6+.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] (E)-hex-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 4.83, 7 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] (E)-hex-2-enoate is sourced from PubChem (CID 135259673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).