but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile

C20H22N2O6 — CID 70340181

IUPACbut-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile
SMILESCOc1ccc(C#N)c2coc(C3CCN(C)CC3)c12.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H18N2O2.C4H4O4/c1-18-7-5-11(6-8-18)16-15-13(10-20-16)12(9-17)3-4-14(15)19-2;5-3(6)1-2-4(7)8/h3-4,10-11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXFZNQHMCPGMPSP-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.83
Rot. Bonds4

About but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile

but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile (PubChem CID 70340181) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile.

Molecular Properties

Compound Namebut-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile
PubChem CID70340181
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namebut-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile
SMILESCOc1ccc(C#N)c2coc(C3CCN(C)CC3)c12.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H18N2O2.C4H4O4/c1-18-7-5-11(6-8-18)16-15-13(10-20-16)12(9-17)3-4-14(15)19-2;5-3(6)1-2-4(7)8/h3-4,10-11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXFZNQHMCPGMPSP-UHFFFAOYSA-N
XLogP2.83
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile?
The IUPAC name of but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile (CID 70340181) is but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile.
What is the SMILES notation for but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile?
The canonical SMILES for but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile is COc1ccc(C#N)c2coc(C3CCN(C)CC3)c12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile?
The InChIKey is XFZNQHMCPGMPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C4H4O4/c1-18-7-5-11(6-8-18)16-15-13(10-20-16)12(9-17)3-4-14(15)19-2;5-3(6)1-2-4(7)8/h3-4,10-11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile?
but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile has a molecular weight of 386.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;7-methoxy-1-(1-methylpiperidin-4-yl)-2-benzofuran-4-carbonitrile is sourced from PubChem (CID 70340181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).