[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate

C22H22O5 — CID 54433264

IUPAC[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc(C)c(OC(C)=O)c(C)c1)C2
InChIInChI=1S/C22H22O5/c1-12-6-15(7-13(2)22(12)27-14(3)23)8-17-9-16-10-19(25-4)20(26-5)11-18(16)21(17)24/h6-8,10-11H,9H2,1-5H3
InChIKeyWIZJPJWNWYVIPR-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.07
Rot. Bonds4

About [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate

[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate (PubChem CID 54433264) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
PubChem CID54433264
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc(C)c(OC(C)=O)c(C)c1)C2
InChIInChI=1S/C22H22O5/c1-12-6-15(7-13(2)22(12)27-14(3)23)8-17-9-16-10-19(25-4)20(26-5)11-18(16)21(17)24/h6-8,10-11H,9H2,1-5H3
InChIKeyWIZJPJWNWYVIPR-UHFFFAOYSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
(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
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate
CID 90819846
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
CID 87200671
(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
2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 54046954
2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid
CID 71827438
(2E)-7-amino-2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 143417472
(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one
CID 98199839

Frequently Asked Questions

What is the IUPAC name of [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate (CID 54433264) is [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate is COc1cc2c(cc1OC)C(=O)C(=Cc1cc(C)c(OC(C)=O)c(C)c1)C2.
What is the InChIKey of [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate?
The InChIKey is WIZJPJWNWYVIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-12-6-15(7-13(2)22(12)27-14(3)23)8-17-9-16-10-19(25-4)20(26-5)11-18(16)21(17)24/h6-8,10-11H,9H2,1-5H3.
What are the key properties of [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate?
[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 366.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 54433264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).