(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione

C19H15F3N2O2 — CID 2329226

IUPAC(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
SMILESCN(C)/C=C1\C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H15F3N2O2/c1-23(2)11-16-14-8-3-4-9-15(14)17(25)24(18(16)26)13-7-5-6-12(10-13)19(20,21)22/h3-11H,1-2H3/b16-11-
InChIKeyZPWRKSGWNBFASO-WJDWOHSUSA-N
MW360.34 g/mol
LogP3.79
Rot. Bonds2

About (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione

(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione (PubChem CID 2329226) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
PubChem CID2329226
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
SMILESCN(C)/C=C1\C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H15F3N2O2/c1-23(2)11-16-14-8-3-4-9-15(14)17(25)24(18(16)26)13-7-5-6-12(10-13)19(20,21)22/h3-11H,1-2H3/b16-11-
InChIKeyZPWRKSGWNBFASO-WJDWOHSUSA-N
XLogP3.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-methylidene-2-[3-(trifluoromethyl)phenyl]isoindol-1-one
CID 14662954
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
CID 18271497
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione
CID 67936184
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
CID 58721880
6-[3-(trifluoromethyl)phenyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 3602715
(3Z)-3-(dimethylaminomethylidene)-1-(3-nitrophenyl)indol-2-one
CID 13339488
3-chloro-4-(2-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110583854
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
3,4-dimethyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2,5-dione
CID 71086534
2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 59792087

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione (CID 2329226) is (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione is CN(C)/C=C1\C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21.
What is the InChIKey of (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The InChIKey is ZPWRKSGWNBFASO-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-23(2)11-16-14-8-3-4-9-15(14)17(25)24(18(16)26)13-7-5-6-12(10-13)19(20,21)22/h3-11H,1-2H3/b16-11-.
What are the key properties of (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione has a molecular weight of 360.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione is sourced from PubChem (CID 2329226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).