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

C22H19N3O4 — CID 54405154

IUPAC6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)CCc2cc(OCCn3ccnc3)ccc21
InChIInChI=1S/C22H19N3O4/c26-22-18(13-16-1-5-19(6-2-16)25(27)28)4-3-17-14-20(7-8-21(17)22)29-12-11-24-10-9-23-15-24/h1-2,5-10,13-15H,3-4,11-12H2
InChIKeyVQEDZYICHFLVTA-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.08
Rot. Bonds6

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

6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 54405154) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID54405154
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)CCc2cc(OCCn3ccnc3)ccc21
InChIInChI=1S/C22H19N3O4/c26-22-18(13-16-1-5-19(6-2-16)25(27)28)4-3-17-14-20(7-8-21(17)22)29-12-11-24-10-9-23-15-24/h1-2,5-10,13-15H,3-4,11-12H2
InChIKeyVQEDZYICHFLVTA-UHFFFAOYSA-N
XLogP4.08
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 54405154) is 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CCc2cc(OCCn3ccnc3)ccc21.
What is the InChIKey of 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is VQEDZYICHFLVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-22-18(13-16-1-5-19(6-2-16)25(27)28)4-3-17-14-20(7-8-21(17)22)29-12-11-24-10-9-23-15-24/h1-2,5-10,13-15H,3-4,11-12H2.
What are the key properties of 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 389.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 54405154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).