[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C18H21NO6 — CID 7844105

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(C)(C)C)ccc12
InChIInChI=1S/C18H21NO6/c1-11-7-16(21)25-14-8-12(5-6-13(11)14)23-10-17(22)24-9-15(20)19-18(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,20)
InChIKeyQRSOOCHOJVUJHK-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.94
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 7844105) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID7844105
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(C)(C)C)ccc12
InChIInChI=1S/C18H21NO6/c1-11-7-16(21)25-14-8-12(5-6-13(11)14)23-10-17(22)24-9-15(20)19-18(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,20)
InChIKeyQRSOOCHOJVUJHK-UHFFFAOYSA-N
XLogP1.94
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.94
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-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844259
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491884
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2367621
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 23736109
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 3132124
[3-(2-hydroxy-2-methylpropoxy)-3-methylbutyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 143379286
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 7844105) is [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(C)(C)C)ccc12.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is QRSOOCHOJVUJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11-7-16(21)25-14-8-12(5-6-13(11)14)23-10-17(22)24-9-15(20)19-18(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,20).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 347.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 7844105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).