(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione

C19H15F2NO4 — CID 52526712

IUPAC(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)c3ccccc32)ccc1OC(F)F
InChIInChI=1S/C19H15F2NO4/c1-2-25-16-10-11(7-8-15(16)26-19(20)21)9-14-12-5-3-4-6-13(12)17(23)22-18(14)24/h3-10,19H,2H2,1H3,(H,22,23,24)/b14-9+
InChIKeyDPEDOAFIJVYQKB-NTEUORMPSA-N
MW359.33 g/mol
LogP3.50
Rot. Bonds5

About (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione

(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione (PubChem CID 52526712) has the molecular formula C19H15F2NO4 and a molecular weight of 359.33 g/mol. Its IUPAC name is (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
PubChem CID52526712
Molecular FormulaC19H15F2NO4
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)c3ccccc32)ccc1OC(F)F
InChIInChI=1S/C19H15F2NO4/c1-2-25-16-10-11(7-8-15(16)26-19(20)21)9-14-12-5-3-4-6-13(12)17(23)22-18(14)24/h3-10,19H,2H2,1H3,(H,22,23,24)/b14-9+
InChIKeyDPEDOAFIJVYQKB-NTEUORMPSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione (CID 52526712) is (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione is CCOc1cc(/C=C2/C(=O)NC(=O)c3ccccc32)ccc1OC(F)F.
What is the InChIKey of (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione?
The InChIKey is DPEDOAFIJVYQKB-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15F2NO4/c1-2-25-16-10-11(7-8-15(16)26-19(20)21)9-14-12-5-3-4-6-13(12)17(23)22-18(14)24/h3-10,19H,2H2,1H3,(H,22,23,24)/b14-9+.
What are the key properties of (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione?
(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione has a molecular weight of 359.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 52526712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).