(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

C23H16INO2 — CID 2570121

IUPAC(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccccc3I)c3ccccc3C2=O)c1
InChIInChI=1S/C23H16INO2/c1-15-7-6-9-17(13-15)25-22(26)19-11-4-3-10-18(19)20(23(25)27)14-16-8-2-5-12-21(16)24/h2-14H,1H3/b20-14-
InChIKeyOYOKAFPVIDKBGW-ZHZULCJRSA-N
MW465.29 g/mol
LogP5.33
Rot. Bonds2

About (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (PubChem CID 2570121) has the molecular formula C23H16INO2 and a molecular weight of 465.29 g/mol. Its IUPAC name is (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
PubChem CID2570121
Molecular FormulaC23H16INO2
Molecular Weight465.29 g/mol
Exact Mass465.02
IUPAC Name(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccccc3I)c3ccccc3C2=O)c1
InChIInChI=1S/C23H16INO2/c1-15-7-6-9-17(13-15)25-22(26)19-11-4-3-10-18(19)20(23(25)27)14-16-8-2-5-12-21(16)24/h2-14H,1H3/b20-14-
InChIKeyOYOKAFPVIDKBGW-ZHZULCJRSA-N
XLogP5.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 4966812
2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
CID 3499444
(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
CID 2456646
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 2432201
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 3364104
2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 2688947
(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
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 28922645
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17384678

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (CID 2570121) is (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is Cc1cccc(N2C(=O)/C(=C\c3ccccc3I)c3ccccc3C2=O)c1.
What is the InChIKey of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is OYOKAFPVIDKBGW-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H16INO2/c1-15-7-6-9-17(13-15)25-22(26)19-11-4-3-10-18(19)20(23(25)27)14-16-8-2-5-12-21(16)24/h2-14H,1H3/b20-14-.
What are the key properties of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 465.29 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 2570121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).