4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

C22H17NO4 — CID 8005958

IUPAC4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)C(=Cc3ccco3)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H17NO4/c1-26-16-10-8-15(9-11-16)14-23-21(24)19-7-3-2-6-18(19)20(22(23)25)13-17-5-4-12-27-17/h2-13H,14H2,1H3
InChIKeyIELZPJZFZIKDAT-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.01
Rot. Bonds4

About 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (PubChem CID 8005958) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
PubChem CID8005958
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)C(=Cc3ccco3)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H17NO4/c1-26-16-10-8-15(9-11-16)14-23-21(24)19-7-3-2-6-18(19)20(22(23)25)13-17-5-4-12-27-17/h2-13H,14H2,1H3
InChIKeyIELZPJZFZIKDAT-UHFFFAOYSA-N
XLogP4.01
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.01
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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Related Compounds

(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178158
ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 25094748
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
(4Z)-4-(furan-2-ylmethylidene)-2-(pyridin-2-ylmethyl)isoquinoline-1,3-dione
CID 8002094
N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide
CID 2096308
(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2450991
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 52880111
5-[3-(furan-2-yl)prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 6614169
4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 27718674
(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 75365119

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The IUPAC name of 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (CID 8005958) is 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.
What is the SMILES notation for 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The canonical SMILES for 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is COc1ccc(CN2C(=O)C(=Cc3ccco3)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The InChIKey is IELZPJZFZIKDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-26-16-10-8-15(9-11-16)14-23-21(24)19-7-3-2-6-18(19)20(22(23)25)13-17-5-4-12-27-17/h2-13H,14H2,1H3.
What are the key properties of 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione has a molecular weight of 359.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is sourced from PubChem (CID 8005958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).