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

C27H33NO5 — CID 135265512

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C27H33NO5/c1-4-5-6-7-8-9-10-15-26(29)33-25-18-20(16-17-24(25)31-3)28(2)22-19-27(30)32-23-14-12-11-13-21(22)23/h11-14,16-19H,4-10,15H2,1-3H3
InChIKeySUWDWSNBGQFVRB-UHFFFAOYSA-N
MW451.56 g/mol
LogP6.62
Rot. Bonds12

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

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate (PubChem CID 135265512) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate
PubChem CID135265512
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C27H33NO5/c1-4-5-6-7-8-9-10-15-26(29)33-25-18-20(16-17-24(25)31-3)28(2)22-19-27(30)32-23-14-12-11-13-21(22)23/h11-14,16-19H,4-10,15H2,1-3H3
InChIKeySUWDWSNBGQFVRB-UHFFFAOYSA-N
XLogP6.62
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.62
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] decanoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate (CID 135265512) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate is CCCCCCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate?
The InChIKey is SUWDWSNBGQFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-4-5-6-7-8-9-10-15-26(29)33-25-18-20(16-17-24(25)31-3)28(2)22-19-27(30)32-23-14-12-11-13-21(22)23/h11-14,16-19H,4-10,15H2,1-3H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] decanoate has a molecular weight of 451.56 g/mol, XLogP of 6.62, 12 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] decanoate is sourced from PubChem (CID 135265512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).