2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

C18H14I2O4 — CID 54046954

IUPAC2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc(I)cc(I)c1O)C2
InChIInChI=1S/C18H14I2O4/c1-23-15-6-9-3-10(17(21)13(9)8-16(15)24-2)4-11-5-12(19)7-14(20)18(11)22/h4-8,22H,3H2,1-2H3
InChIKeyLQFYGZSNLWDHKX-UHFFFAOYSA-N
MW548.11 g/mol
LogP4.44
Rot. Bonds3

About 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 54046954) has the molecular formula C18H14I2O4 and a molecular weight of 548.11 g/mol. Its IUPAC name is 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID54046954
Molecular FormulaC18H14I2O4
Molecular Weight548.11 g/mol
Exact Mass547.90
IUPAC Name2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc(I)cc(I)c1O)C2
InChIInChI=1S/C18H14I2O4/c1-23-15-6-9-3-10(17(21)13(9)8-16(15)24-2)4-11-5-12(19)7-14(20)18(11)22/h4-8,22H,3H2,1-2H3
InChIKeyLQFYGZSNLWDHKX-UHFFFAOYSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 170562718
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid
CID 71827438
(2E)-5,6-dimethoxy-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 170564733
(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one
CID 98199839
[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
CID 54433264
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
CID 71705478
(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride
CID 133108722

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 54046954) is 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)C(=Cc1cc(I)cc(I)c1O)C2.
What is the InChIKey of 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is LQFYGZSNLWDHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14I2O4/c1-23-15-6-9-3-10(17(21)13(9)8-16(15)24-2)4-11-5-12(19)7-14(20)18(11)22/h4-8,22H,3H2,1-2H3.
What are the key properties of 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 548.11 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 54046954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).