methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate

C19H18N2O5 — CID 108733987

IUPACmethyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C19H18N2O5/c1-11-4-6-13(7-5-11)15(22)8-9-16(23)21-18-14(10-20)17(12(2)26-18)19(24)25-3/h4-7H,8-9H2,1-3H3,(H,21,23)
InChIKeyOQNOOQXARBFGMV-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate

methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate (PubChem CID 108733987) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
PubChem CID108733987
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C19H18N2O5/c1-11-4-6-13(7-5-11)15(22)8-9-16(23)21-18-14(10-20)17(12(2)26-18)19(24)25-3/h4-7H,8-9H2,1-3H3,(H,21,23)
InChIKeyOQNOOQXARBFGMV-UHFFFAOYSA-N
XLogP3.16
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311
methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
CID 108757238
methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
CID 108757360
methyl 5-[3-(2-chlorophenoxy)propanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108802316
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108733900
methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108757235
methyl 4-cyano-2-methyl-5-(pyridine-3-carbonylamino)furan-3-carboxylate
CID 108757223
methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate
CID 108733953
methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757356
methyl 5-[(3-acetamidobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757369

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate (CID 108733987) is methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)CCC(=O)c2ccc(C)cc2)c1C#N.
What is the InChIKey of methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate?
The InChIKey is OQNOOQXARBFGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-11-4-6-13(7-5-11)15(22)8-9-16(23)21-18-14(10-20)17(12(2)26-18)19(24)25-3/h4-7H,8-9H2,1-3H3,(H,21,23).
What are the key properties of methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate?
methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate is sourced from PubChem (CID 108733987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).