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

C23H25NO5 — CID 135259628

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C23H25NO5/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/h7-10,12-15H,4-6,11H2,1-3H3
InChIKeyZTWSIXTYJVVEER-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.06
Rot. Bonds8

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

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate (PubChem CID 135259628) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate
PubChem CID135259628
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C23H25NO5/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/h7-10,12-15H,4-6,11H2,1-3H3
InChIKeyZTWSIXTYJVVEER-UHFFFAOYSA-N
XLogP5.06
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] hexanoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate (CID 135259628) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate is CCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate?
The InChIKey is ZTWSIXTYJVVEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/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/h7-10,12-15H,4-6,11H2,1-3H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] hexanoate has a molecular weight of 395.46 g/mol, XLogP of 5.06, 8 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] hexanoate is sourced from PubChem (CID 135259628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).