2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one

C24H24N2O4 — CID 54154260

IUPAC2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
SMILESCOc1cccc(C=C2CCc3cc(OCCn4ccnc4)ccc3C2=O)c1OC
InChIInChI=1S/C24H24N2O4/c1-28-22-5-3-4-19(24(22)29-2)14-18-7-6-17-15-20(8-9-21(17)23(18)27)30-13-12-26-11-10-25-16-26/h3-5,8-11,14-16H,6-7,12-13H2,1-2H3
InChIKeyOJXKLBHLJIBHFY-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.19
Rot. Bonds7

About 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one

2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one (PubChem CID 54154260) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
PubChem CID54154260
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
SMILESCOc1cccc(C=C2CCc3cc(OCCn4ccnc4)ccc3C2=O)c1OC
InChIInChI=1S/C24H24N2O4/c1-28-22-5-3-4-19(24(22)29-2)14-18-7-6-17-15-20(8-9-21(17)23(18)27)30-13-12-26-11-10-25-16-26/h3-5,8-11,14-16H,6-7,12-13H2,1-2H3
InChIKeyOJXKLBHLJIBHFY-UHFFFAOYSA-N
XLogP4.19
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one (CID 54154260) is 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one is COc1cccc(C=C2CCc3cc(OCCn4ccnc4)ccc3C2=O)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The InChIKey is OJXKLBHLJIBHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-28-22-5-3-4-19(24(22)29-2)14-18-7-6-17-15-20(8-9-21(17)23(18)27)30-13-12-26-11-10-25-16-26/h3-5,8-11,14-16H,6-7,12-13H2,1-2H3.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one has a molecular weight of 404.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 54154260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).