methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate

C15H14N2O4 — CID 104848329

IUPACmethyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C#N)cc2OC)o1
InChIInChI=1S/C15H14N2O4/c1-19-14-7-10(8-16)3-5-12(14)17-9-11-4-6-13(21-11)15(18)20-2/h3-7,17H,9H2,1-2H3
InChIKeyXBVKUYFSMZKRTN-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.56
Rot. Bonds5

About methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate

methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate (PubChem CID 104848329) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate
PubChem CID104848329
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C#N)cc2OC)o1
InChIInChI=1S/C15H14N2O4/c1-19-14-7-10(8-16)3-5-12(14)17-9-11-4-6-13(21-11)15(18)20-2/h3-7,17H,9H2,1-2H3
InChIKeyXBVKUYFSMZKRTN-UHFFFAOYSA-N
XLogP2.56
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate (CID 104848329) is methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNc2ccc(C#N)cc2OC)o1.
What is the InChIKey of methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate?
The InChIKey is XBVKUYFSMZKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-19-14-7-10(8-16)3-5-12(14)17-9-11-4-6-13(21-11)15(18)20-2/h3-7,17H,9H2,1-2H3.
What are the key properties of methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate?
methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 104848329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).