ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate

C25H18FNO4 — CID 7972427

IUPACethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(F)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18FNO4/c1-2-31-25(30)17-10-12-19(13-11-17)27-23(28)21-9-4-3-8-20(21)22(24(27)29)15-16-6-5-7-18(26)14-16/h3-15H,2H2,1H3/b22-15-
InChIKeyNPMVHYBUVRRHQB-JCMHNJIXSA-N
MW415.42 g/mol
LogP4.73
Rot. Bonds4

About ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate

ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate (PubChem CID 7972427) has the molecular formula C25H18FNO4 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate
PubChem CID7972427
Molecular FormulaC25H18FNO4
Molecular Weight415.42 g/mol
Exact Mass415.12
IUPAC Nameethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(F)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18FNO4/c1-2-31-25(30)17-10-12-19(13-11-17)27-23(28)21-9-4-3-8-20(21)22(24(27)29)15-16-6-5-7-18(26)14-16/h3-15H,2H2,1H3/b22-15-
InChIKeyNPMVHYBUVRRHQB-JCMHNJIXSA-N
XLogP4.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.73
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

ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
methyl (4Z)-4-[(3-chlorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21230250
ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate
CID 25058244
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
ethyl 4-[(1S,3aS,6aS)-1-(3-fluorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 6967214
3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
CID 9041575
(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
CID 7912485
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate
CID 19588037
ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369826

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate (CID 7972427) is ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(F)c3)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate?
The InChIKey is NPMVHYBUVRRHQB-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H18FNO4/c1-2-31-25(30)17-10-12-19(13-11-17)27-23(28)21-9-4-3-8-20(21)22(24(27)29)15-16-6-5-7-18(26)14-16/h3-15H,2H2,1H3/b22-15-.
What are the key properties of ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate?
ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate has a molecular weight of 415.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate is sourced from PubChem (CID 7972427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).