(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione

C21H15NO4 — CID 75365119

IUPAC(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)/C(=C/c2ccco2)c2ccccc2C1=O
InChIInChI=1S/C21H15NO4/c1-25-19-11-5-4-10-18(19)22-20(23)16-9-3-2-8-15(16)17(21(22)24)13-14-7-6-12-26-14/h2-13H,1H3/b17-13+
InChIKeyXKEBWTMRTAHIGM-GHRIWEEISA-N
MW345.35 g/mol
LogP4.02
Rot. Bonds3

About (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione

(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione (PubChem CID 75365119) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione
PubChem CID75365119
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)/C(=C/c2ccco2)c2ccccc2C1=O
InChIInChI=1S/C21H15NO4/c1-25-19-11-5-4-10-18(19)22-20(23)16-9-3-2-8-15(16)17(21(22)24)13-14-7-6-12-26-14/h2-13H,1H3/b17-13+
InChIKeyXKEBWTMRTAHIGM-GHRIWEEISA-N
XLogP4.02
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione (CID 75365119) is (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione is COc1ccccc1N1C(=O)/C(=C/c2ccco2)c2ccccc2C1=O.
What is the InChIKey of (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione?
The InChIKey is XKEBWTMRTAHIGM-GHRIWEEISA-N. The full InChI is InChI=1S/C21H15NO4/c1-25-19-11-5-4-10-18(19)22-20(23)16-9-3-2-8-15(16)17(21(22)24)13-14-7-6-12-26-14/h2-13H,1H3/b17-13+.
What are the key properties of (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione?
(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione has a molecular weight of 345.35 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 75365119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).