(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

C20H20O4 — CID 5469772

IUPAC(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2
InChIInChI=1S/C20H20O4/c1-11-5-13(6-12(2)19(11)21)7-15-8-14-9-17(23-3)18(24-4)10-16(14)20(15)22/h5-7,9-10,21H,8H2,1-4H3/b15-7+
InChIKeyPSQKEAPNQHILIA-VIZOYTHASA-N
MW324.38 g/mol
LogP3.85
Rot. Bonds3

About (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 5469772) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID5469772
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2
InChIInChI=1S/C20H20O4/c1-11-5-13(6-12(2)19(11)21)7-15-8-14-9-17(23-3)18(24-4)10-16(14)20(15)22/h5-7,9-10,21H,8H2,1-4H3/b15-7+
InChIKeyPSQKEAPNQHILIA-VIZOYTHASA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 5469772) is (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2.
What is the InChIKey of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is PSQKEAPNQHILIA-VIZOYTHASA-N. The full InChI is InChI=1S/C20H20O4/c1-11-5-13(6-12(2)19(11)21)7-15-8-14-9-17(23-3)18(24-4)10-16(14)20(15)22/h5-7,9-10,21H,8H2,1-4H3/b15-7+.
What are the key properties of (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 324.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 5469772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).