2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione

C24H15Cl2IO4 — CID 3935429

IUPAC2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl2IO4/c1-30-21-10-13(8-18-22(28)16-4-2-3-5-17(16)23(18)29)9-20(27)24(21)31-12-14-6-7-15(25)11-19(14)26/h2-11H,12H2,1H3
InChIKeyBBUGSCOBGVSLLV-UHFFFAOYSA-N
MW565.19 g/mol
LogP6.65
Rot. Bonds5

About 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione

2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione (PubChem CID 3935429) has the molecular formula C24H15Cl2IO4 and a molecular weight of 565.19 g/mol. Its IUPAC name is 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione
PubChem CID3935429
Molecular FormulaC24H15Cl2IO4
Molecular Weight565.19 g/mol
Exact Mass563.94
IUPAC Name2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl2IO4/c1-30-21-10-13(8-18-22(28)16-4-2-3-5-17(16)23(18)29)9-20(27)24(21)31-12-14-6-7-15(25)11-19(14)26/h2-11H,12H2,1H3
InChIKeyBBUGSCOBGVSLLV-UHFFFAOYSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.19
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2872247
5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498546
5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124529919
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044102
(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5286989
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126145584
(2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126145973
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670226
methyl (2R)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126089670
1-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 126217637
N-(3-chloro-2-methylphenyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanimine
CID 126217602
N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126235451

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione (CID 3935429) is 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione is COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione?
The InChIKey is BBUGSCOBGVSLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2IO4/c1-30-21-10-13(8-18-22(28)16-4-2-3-5-17(16)23(18)29)9-20(27)24(21)31-12-14-6-7-15(25)11-19(14)26/h2-11H,12H2,1H3.
What are the key properties of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione?
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione has a molecular weight of 565.19 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 3935429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).