[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate

C22H21NO6 — CID 23937980

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)c(=O)oc12
InChIInChI=1S/C22H21NO6/c1-12-8-13(2)19(14(3)9-12)23-18(24)11-28-21(25)16-10-15-6-5-7-17(27-4)20(15)29-22(16)26/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyIRCAXHPLUDXYJT-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.52
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate (PubChem CID 23937980) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate
PubChem CID23937980
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)c(=O)oc12
InChIInChI=1S/C22H21NO6/c1-12-8-13(2)19(14(3)9-12)23-18(24)11-28-21(25)16-10-15-6-5-7-17(27-4)20(15)29-22(16)26/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyIRCAXHPLUDXYJT-UHFFFAOYSA-N
XLogP3.52
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[2-(2-carbamoylanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23964198
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23799883
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23856868
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 2361326
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-phenylbenzoate
CID 7554635

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate (CID 23937980) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate is COc1cccc2cc(C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)c(=O)oc12.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is IRCAXHPLUDXYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-12-8-13(2)19(14(3)9-12)23-18(24)11-28-21(25)16-10-15-6-5-7-17(27-4)20(15)29-22(16)26/h5-10H,11H2,1-4H3,(H,23,24).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 23937980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).