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

C24H16F3NO3 — CID 18271497

IUPAC(4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
SMILESCOc1cccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C24H16F3NO3/c1-31-18-9-4-6-15(12-18)13-21-19-10-2-3-11-20(19)22(29)28(23(21)30)17-8-5-7-16(14-17)24(25,26)27/h2-14H,1H3/b21-13-
InChIKeyHMHSCQBNPQPNEP-BKUYFWCQSA-N
MW423.39 g/mol
LogP5.44
Rot. Bonds3

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

(4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione (PubChem CID 18271497) has the molecular formula C24H16F3NO3 and a molecular weight of 423.39 g/mol. Its IUPAC name is (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
PubChem CID18271497
Molecular FormulaC24H16F3NO3
Molecular Weight423.39 g/mol
Exact Mass423.11
IUPAC Name(4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
SMILESCOc1cccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C24H16F3NO3/c1-31-18-9-4-6-15(12-18)13-21-19-10-2-3-11-20(19)22(29)28(23(21)30)17-8-5-7-16(14-17)24(25,26)27/h2-14H,1H3/b21-13-
InChIKeyHMHSCQBNPQPNEP-BKUYFWCQSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.44
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
CID 2329226
(5Z)-1-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2248319
5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 3838001
3-chloro-4-(3-methoxyanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 1180917
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873247
3-methylidene-2-[3-(trifluoromethyl)phenyl]isoindol-1-one
CID 14662954
3-chloro-4-(2-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110583854
2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
CID 157087503
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 3364104
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126356281

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione (CID 18271497) is (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione is COc1cccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c1.
What is the InChIKey of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The InChIKey is HMHSCQBNPQPNEP-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16F3NO3/c1-31-18-9-4-6-15(12-18)13-21-19-10-2-3-11-20(19)22(29)28(23(21)30)17-8-5-7-16(14-17)24(25,26)27/h2-14H,1H3/b21-13-.
What are the key properties of (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione has a molecular weight of 423.39 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione is sourced from PubChem (CID 18271497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).