4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione

C25H19NO4 — CID 4783304

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)C(=Cc2ccc3c(c2)OCCO3)c2ccccc2C1=O
InChIInChI=1S/C25H19NO4/c1-16-6-2-5-9-21(16)26-24(27)19-8-4-3-7-18(19)20(25(26)28)14-17-10-11-22-23(15-17)30-13-12-29-22/h2-11,14-15H,12-13H2,1H3
InChIKeyHWDXDZCJYCNEGZ-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.49
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione (PubChem CID 4783304) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
PubChem CID4783304
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)C(=Cc2ccc3c(c2)OCCO3)c2ccccc2C1=O
InChIInChI=1S/C25H19NO4/c1-16-6-2-5-9-21(16)26-24(27)19-8-4-3-7-18(19)20(25(26)28)14-17-10-11-22-23(15-17)30-13-12-29-22/h2-11,14-15H,12-13H2,1H3
InChIKeyHWDXDZCJYCNEGZ-UHFFFAOYSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.49
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 6212113
4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 30592115
(4Z)-4-[(4-ethylphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 7971897
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 4806074
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18208409
5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1237674
(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
CID 2128330
4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 30589330
3-benzylidene-2-(2-methylphenyl)isoindol-1-one
CID 3294235
5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3104413

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione (CID 4783304) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione is Cc1ccccc1N1C(=O)C(=Cc2ccc3c(c2)OCCO3)c2ccccc2C1=O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is HWDXDZCJYCNEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c1-16-6-2-5-9-21(16)26-24(27)19-8-4-3-7-18(19)20(25(26)28)14-17-10-11-22-23(15-17)30-13-12-29-22/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 397.43 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 4783304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).