[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C24H23NO8 — CID 55459776

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)c(=O)oc2c1
InChIInChI=1S/C24H23NO8/c1-13-17-6-5-16(29-3)11-20(17)33-24(28)18(13)7-9-22(26)32-14(2)23(27)25-15-4-8-19-21(10-15)31-12-30-19/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H,25,27)
InChIKeyXXOVWDJFQIPUFS-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.34
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 55459776) has the molecular formula C24H23NO8 and a molecular weight of 453.45 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID55459776
Molecular FormulaC24H23NO8
Molecular Weight453.45 g/mol
Exact Mass453.14
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)c(=O)oc2c1
InChIInChI=1S/C24H23NO8/c1-13-17-6-5-16(29-3)11-20(17)33-24(28)18(13)7-9-22(26)32-14(2)23(27)25-15-4-8-19-21(10-15)31-12-30-19/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H,25,27)
InChIKeyXXOVWDJFQIPUFS-UHFFFAOYSA-N
XLogP3.34
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 46687489
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 42972233
N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708300
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 34464629
N-methoxy-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 51272059
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 27616910
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 40578992
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986010
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135511812
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 55459776) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)c(=O)oc2c1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is XXOVWDJFQIPUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO8/c1-13-17-6-5-16(29-3)11-20(17)33-24(28)18(13)7-9-22(26)32-14(2)23(27)25-15-4-8-19-21(10-15)31-12-30-19/h4-6,8,10-11,14H,7,9,12H2,1-3H3,(H,25,27).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 453.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 55459776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).