methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate

C20H16N2O7 — CID 108733969

IUPACmethyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C#N
InChIInChI=1S/C20H16N2O7/c1-10-6-17(24)29-15-7-12(4-5-13(10)15)27-9-16(23)22-19-14(8-21)18(11(2)28-19)20(25)26-3/h4-7H,9H2,1-3H3,(H,22,23)
InChIKeyPSQCAYVYPLWWNW-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.68
Rot. Bonds5

About methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate

methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate (PubChem CID 108733969) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate
PubChem CID108733969
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C#N
InChIInChI=1S/C20H16N2O7/c1-10-6-17(24)29-15-7-12(4-5-13(10)15)27-9-16(23)22-19-14(8-21)18(11(2)28-19)20(25)26-3/h4-7H,9H2,1-3H3,(H,22,23)
InChIKeyPSQCAYVYPLWWNW-UHFFFAOYSA-N
XLogP2.68
TPSA131.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate with MolForge

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 993415
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19204802
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-nitrophenyl)acetamide
CID 2925103
N-(4-iodophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1346536
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
N-(2-chlorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 728654
N-(2-fluorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 863920
N-[(4-methoxyphenyl)carbamoyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 12585323
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetohydrazide
CID 7943426
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate (CID 108733969) is methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C#N.
What is the InChIKey of methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate?
The InChIKey is PSQCAYVYPLWWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-10-6-17(24)29-15-7-12(4-5-13(10)15)27-9-16(23)22-19-14(8-21)18(11(2)28-19)20(25)26-3/h4-7H,9H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate?
methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate is sourced from PubChem (CID 108733969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).