methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate

C25H25NO8 — CID 33328017

IUPACmethyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)c1
InChIInChI=1S/C25H25NO8/c1-14-5-6-16(24(29)32-4)11-20(14)26-22(27)13-33-23(28)10-9-19-15(2)18-8-7-17(31-3)12-21(18)34-25(19)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
InChIKeySKIIRCFJRDXEAV-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.32
Rot. Bonds8

About methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate (PubChem CID 33328017) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
PubChem CID33328017
Molecular FormulaC25H25NO8
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Namemethyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)c1
InChIInChI=1S/C25H25NO8/c1-14-5-6-16(24(29)32-4)11-20(14)26-22(27)13-33-23(28)10-9-19-15(2)18-8-7-17(31-3)12-21(18)34-25(19)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
InChIKeySKIIRCFJRDXEAV-UHFFFAOYSA-N
XLogP3.32
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 33327036
methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820
N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708300
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 46660894
3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide
CID 55528687
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 34464629
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate (CID 33328017) is methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)c1.
What is the InChIKey of methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate?
The InChIKey is SKIIRCFJRDXEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO8/c1-14-5-6-16(24(29)32-4)11-20(14)26-22(27)13-33-23(28)10-9-19-15(2)18-8-7-17(31-3)12-21(18)34-25(19)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27).
What are the key properties of methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate has a molecular weight of 467.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 33328017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).