[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C23H23NO6 — CID 24557428

IUPAC[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCCC(OC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H23NO6/c1-3-19(23(27)24-13-16-7-5-4-6-8-16)29-22(26)14-28-17-9-10-18-15(2)11-21(25)30-20(18)12-17/h4-12,19H,3,13-14H2,1-2H3,(H,24,27)
InChIKeyQWVLVHMDFFXEID-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.12
Rot. Bonds8

About [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 24557428) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID24557428
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCCC(OC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H23NO6/c1-3-19(23(27)24-13-16-7-5-4-6-8-16)29-22(26)14-28-17-9-10-18-15(2)11-21(25)30-20(18)12-17/h4-12,19H,3,13-14H2,1-2H3,(H,24,27)
InChIKeyQWVLVHMDFFXEID-UHFFFAOYSA-N
XLogP3.12
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.12
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

propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858747
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844131
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 18269190
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858903
N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanamide
CID 4246306
4-methyl-7-[(2R)-1-oxo-1-phenylbutan-2-yl]oxychromen-2-one
CID 907685

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 24557428) is [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is CCC(OC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is QWVLVHMDFFXEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-3-19(23(27)24-13-16-7-5-4-6-8-16)29-22(26)14-28-17-9-10-18-15(2)11-21(25)30-20(18)12-17/h4-12,19H,3,13-14H2,1-2H3,(H,24,27).
What are the key properties of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 409.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 24557428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).