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

C25H19NO4 — CID 6212113

IUPAC(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc3c(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/b20-14-
InChIKeyHWDXDZCJYCNEGZ-ZHZULCJRSA-N
MW397.43 g/mol
LogP4.49
Rot. Bonds2

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

(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione (PubChem CID 6212113) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
PubChem CID6212113
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc3c(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/b20-14-
InChIKeyHWDXDZCJYCNEGZ-ZHZULCJRSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione (CID 6212113) is (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione is Cc1ccccc1N1C(=O)/C(=C\c2ccc3c(c2)OCCO3)c2ccccc2C1=O.
What is the InChIKey of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is HWDXDZCJYCNEGZ-ZHZULCJRSA-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/b20-14-.
What are the key properties of (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione?
(4Z)-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 (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 6212113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).