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

C18H14Cl2O3 — CID 5469761

IUPAC(2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C18H14Cl2O3/c1-22-16-7-11-6-12(18(21)15(11)9-17(16)23-2)3-10-4-13(19)8-14(20)5-10/h3-5,7-9H,6H2,1-2H3/b12-3+
InChIKeyFACCLMUVEKKEBB-KGVSQERTSA-N
MW349.21 g/mol
LogP4.83
Rot. Bonds3

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

(2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 5469761) has the molecular formula C18H14Cl2O3 and a molecular weight of 349.21 g/mol. Its IUPAC name is (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID5469761
Molecular FormulaC18H14Cl2O3
Molecular Weight349.21 g/mol
Exact Mass348.03
IUPAC Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C18H14Cl2O3/c1-22-16-7-11-6-12(18(21)15(11)9-17(16)23-2)3-10-4-13(19)8-14(20)5-10/h3-5,7-9H,6H2,1-2H3/b12-3+
InChIKeyFACCLMUVEKKEBB-KGVSQERTSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 5469761) is (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is FACCLMUVEKKEBB-KGVSQERTSA-N. The full InChI is InChI=1S/C18H14Cl2O3/c1-22-16-7-11-6-12(18(21)15(11)9-17(16)23-2)3-10-4-13(19)8-14(20)5-10/h3-5,7-9H,6H2,1-2H3/b12-3+.
What are the key properties of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 349.21 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 5469761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).