methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate

C16H14N2O4 — CID 108740250

IUPACmethyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2oc(C)c(C)c2C#N)c1
InChIInChI=1S/C16H14N2O4/c1-9-10(2)22-15(13(9)8-17)18-14(19)11-5-4-6-12(7-11)16(20)21-3/h4-7H,1-3H3,(H,18,19)
InChIKeyGHLXDCZNPANOGC-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.81
Rot. Bonds3

About methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate

methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate (PubChem CID 108740250) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate
PubChem CID108740250
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2oc(C)c(C)c2C#N)c1
InChIInChI=1S/C16H14N2O4/c1-9-10(2)22-15(13(9)8-17)18-14(19)11-5-4-6-12(7-11)16(20)21-3/h4-7H,1-3H3,(H,18,19)
InChIKeyGHLXDCZNPANOGC-UHFFFAOYSA-N
XLogP2.81
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5-dimethylfuran-2-yl)-3,5-dimethoxybenzamide
CID 108762746
methyl 5-[(3-acetamidobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757369
N-(3-cyano-4,5-dimethylfuran-2-yl)-4-methylbenzamide
CID 108762728
methyl 4-cyano-2-methyl-5-(pyridine-3-carbonylamino)furan-3-carboxylate
CID 108757223
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-iodobenzamide
CID 108762743
CID 159558349
CID 159558349
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-oxochromene-3-carboxamide
CID 108740106
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108801399
methyl 5-[(2-chlorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757254
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 108740197
methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108757235
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 108762777

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate (CID 108740250) is methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2oc(C)c(C)c2C#N)c1.
What is the InChIKey of methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate?
The InChIKey is GHLXDCZNPANOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-9-10(2)22-15(13(9)8-17)18-14(19)11-5-4-6-12(7-11)16(20)21-3/h4-7H,1-3H3,(H,18,19).
What are the key properties of methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate?
methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate has a molecular weight of 298.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-4,5-dimethylfuran-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 108740250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).