2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile

C17H13NO4 — CID 5467205

IUPAC2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile
SMILESCC1(C)CC(/C=C2/OC(=O)c3ccccc32)=C(C#N)C(=O)O1
InChIInChI=1S/C17H13NO4/c1-17(2)8-10(13(9-18)16(20)22-17)7-14-11-5-3-4-6-12(11)15(19)21-14/h3-7H,8H2,1-2H3/b14-7+
InChIKeyLATPGGDHRBXODC-VGOFMYFVSA-N
MW295.29 g/mol
LogP2.74
Rot. Bonds1

About 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile

2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile (PubChem CID 5467205) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile
PubChem CID5467205
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile
SMILESCC1(C)CC(/C=C2/OC(=O)c3ccccc32)=C(C#N)C(=O)O1
InChIInChI=1S/C17H13NO4/c1-17(2)8-10(13(9-18)16(20)22-17)7-14-11-5-3-4-6-12(11)15(19)21-14/h3-7H,8H2,1-2H3/b14-7+
InChIKeyLATPGGDHRBXODC-VGOFMYFVSA-N
XLogP2.74
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile?
The IUPAC name of 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile (CID 5467205) is 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile?
The canonical SMILES for 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile is CC1(C)CC(/C=C2/OC(=O)c3ccccc32)=C(C#N)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile?
The InChIKey is LATPGGDHRBXODC-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H13NO4/c1-17(2)8-10(13(9-18)16(20)22-17)7-14-11-5-3-4-6-12(11)15(19)21-14/h3-7H,8H2,1-2H3/b14-7+.
What are the key properties of 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile?
2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile has a molecular weight of 295.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile is sourced from PubChem (CID 5467205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).