2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one

C19H18O4 — CID 54264295

IUPAC2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1cc(C=C2Cc3cc(OC)ccc3C2=O)cc(OC)c1
InChIInChI=1S/C19H18O4/c1-21-15-4-5-18-13(10-15)9-14(19(18)20)6-12-7-16(22-2)11-17(8-12)23-3/h4-8,10-11H,9H2,1-3H3
InChIKeyRFRGDXVRXXDOEG-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.53
Rot. Bonds4

About 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one

2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one (PubChem CID 54264295) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
PubChem CID54264295
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1cc(C=C2Cc3cc(OC)ccc3C2=O)cc(OC)c1
InChIInChI=1S/C19H18O4/c1-21-15-4-5-18-13(10-15)9-14(19(18)20)6-12-7-16(22-2)11-17(8-12)23-3/h4-8,10-11H,9H2,1-3H3
InChIKeyRFRGDXVRXXDOEG-UHFFFAOYSA-N
XLogP3.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one (CID 54264295) is 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one is COc1cc(C=C2Cc3cc(OC)ccc3C2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one?
The InChIKey is RFRGDXVRXXDOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-21-15-4-5-18-13(10-15)9-14(19(18)20)6-12-7-16(22-2)11-17(8-12)23-3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one?
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one has a molecular weight of 310.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one is sourced from PubChem (CID 54264295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).