(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one

C18H16O3 — CID 2342691

IUPAC(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC
InChIInChI=1S/C18H16O3/c1-20-16-9-5-7-13(18(16)21-2)11-14-10-12-6-3-4-8-15(12)17(14)19/h3-9,11H,10H2,1-2H3/b14-11+
InChIKeyXXVAUZIRWUKFIA-SDNWHVSQSA-N
MW280.32 g/mol
LogP3.53
Rot. Bonds3

About (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one

(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 2342691) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID2342691
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC
InChIInChI=1S/C18H16O3/c1-20-16-9-5-7-13(18(16)21-2)11-14-10-12-6-3-4-8-15(12)17(14)19/h3-9,11H,10H2,1-2H3/b14-11+
InChIKeyXXVAUZIRWUKFIA-SDNWHVSQSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.53
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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Related Compounds

(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one
CID 2663844
(6E)-6-[(2,3-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155806484
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2697166
(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one
CID 2442669
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418
(2Z)-2-[(7-methoxy-1-benzofuran-2-yl)methylidene]-3H-inden-1-one
CID 75362159
(2E)-2-[(2-bromophenyl)methylidene]-3H-inden-1-one
CID 2623394
(2E)-2-[(2-chlorophenyl)methylidene]-3H-inden-1-one
CID 2305460
3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 157263030

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one (CID 2342691) is (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one is COc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC.
What is the InChIKey of (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is XXVAUZIRWUKFIA-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H16O3/c1-20-16-9-5-7-13(18(16)21-2)11-14-10-12-6-3-4-8-15(12)17(14)19/h3-9,11H,10H2,1-2H3/b14-11+.
What are the key properties of (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 2342691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).