[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C23H23NO6 — CID 45352154

IUPAC[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCCNC(=O)C(C)OC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C23H23NO6/c1-4-24-22(26)15(3)29-23(27)17-7-5-16(6-8-17)13-28-18-9-10-19-14(2)11-21(25)30-20(19)12-18/h5-12,15H,4,13H2,1-3H3,(H,24,26)
InChIKeyAZSDJYLZTBMZET-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.36
Rot. Bonds7

About [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 45352154) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID45352154
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCCNC(=O)C(C)OC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C23H23NO6/c1-4-24-22(26)15(3)29-23(27)17-7-5-16(6-8-17)13-28-18-9-10-19-14(2)11-21(25)30-20(19)12-18/h5-12,15H,4,13H2,1-3H3,(H,24,26)
InChIKeyAZSDJYLZTBMZET-UHFFFAOYSA-N
XLogP3.36
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.36
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-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170589
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 16503659
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2095409
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
N'-[2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzohydrazide
CID 43003010
N-methyl-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(thiophen-3-ylmethyl)benzamide
CID 27742540
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 17465642
propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1178021

Frequently Asked Questions

What is the IUPAC name of [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 45352154) is [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is CCNC(=O)C(C)OC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is AZSDJYLZTBMZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-24-22(26)15(3)29-23(27)17-7-5-16(6-8-17)13-28-18-9-10-19-14(2)11-21(25)30-20(19)12-18/h5-12,15H,4,13H2,1-3H3,(H,24,26).
What are the key properties of [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 45352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).