(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one

C19H18O3 — CID 2663844

IUPAC(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC
InChIInChI=1S/C19H18O3/c1-3-22-17-10-6-8-14(19(17)21-2)12-15-11-13-7-4-5-9-16(13)18(15)20/h4-10,12H,3,11H2,1-2H3/b15-12+
InChIKeyFNPXZBDRCCTHMA-NTCAYCPXSA-N
MW294.35 g/mol
LogP3.92
Rot. Bonds4

About (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one

(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 2663844) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID2663844
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC
InChIInChI=1S/C19H18O3/c1-3-22-17-10-6-8-14(19(17)21-2)12-15-11-13-7-4-5-9-16(13)18(15)20/h4-10,12H,3,11H2,1-2H3/b15-12+
InChIKeyFNPXZBDRCCTHMA-NTCAYCPXSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.92
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-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one (CID 2663844) is (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one is CCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC.
What is the InChIKey of (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is FNPXZBDRCCTHMA-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H18O3/c1-3-22-17-10-6-8-14(19(17)21-2)12-15-11-13-7-4-5-9-16(13)18(15)20/h4-10,12H,3,11H2,1-2H3/b15-12+.
What are the key properties of (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 2663844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).