methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate

C18H16N2O4 — CID 108757311

IUPACmethyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N2O4/c1-11-4-6-13(7-5-11)8-9-15(21)20-17-14(10-19)16(12(2)24-17)18(22)23-3/h4-9H,1-3H3,(H,20,21)/b9-8+
InChIKeyHAACMQULATULIW-CMDGGOBGSA-N
MW324.34 g/mol
LogP3.21
Rot. Bonds4

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

methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate (PubChem CID 108757311) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
PubChem CID108757311
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N2O4/c1-11-4-6-13(7-5-11)8-9-15(21)20-17-14(10-19)16(12(2)24-17)18(22)23-3/h4-9H,1-3H3,(H,20,21)/b9-8+
InChIKeyHAACMQULATULIW-CMDGGOBGSA-N
XLogP3.21
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 108762986
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 108740273
methyl 4-cyano-2-methyl-5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]furan-3-carboxylate
CID 108733987
(E)-3-(4-tert-butylphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide
CID 108762807
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108763032
(Z)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 108762975
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763584
methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108757235
methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate
CID 108733953
methyl 4-cyano-2-methyl-5-(4-phenoxybutanoylamino)furan-3-carboxylate
CID 108757360
methyl 4-cyano-2-methyl-5-(3-methylbutanoylamino)furan-3-carboxylate
CID 108757238

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate (CID 108757311) is methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)/C=C/c2ccc(C)cc2)c1C#N.
What is the InChIKey of methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
The InChIKey is HAACMQULATULIW-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-4-6-13(7-5-11)8-9-15(21)20-17-14(10-19)16(12(2)24-17)18(22)23-3/h4-9H,1-3H3,(H,20,21)/b9-8+.
What are the key properties of methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate is sourced from PubChem (CID 108757311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).