2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one

C23H20N2O4 — CID 54286466

IUPAC2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)CCc2cc(OCCn3ccnc3)ccc21
InChIInChI=1S/C23H20N2O4/c26-23-18(11-16-1-6-21-22(12-16)29-15-28-21)3-2-17-13-19(4-5-20(17)23)27-10-9-25-8-7-24-14-25/h1,4-8,11-14H,2-3,9-10,15H2
InChIKeyRULPLYKRWBSANE-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.90
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one

2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one (PubChem CID 54286466) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
PubChem CID54286466
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)CCc2cc(OCCn3ccnc3)ccc21
InChIInChI=1S/C23H20N2O4/c26-23-18(11-16-1-6-21-22(12-16)29-15-28-21)3-2-17-13-19(4-5-20(17)23)27-10-9-25-8-7-24-14-25/h1,4-8,11-14H,2-3,9-10,15H2
InChIKeyRULPLYKRWBSANE-UHFFFAOYSA-N
XLogP3.90
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.90
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-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one (CID 54286466) is 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2ccc3c(c2)OCO3)CCc2cc(OCCn3ccnc3)ccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
The InChIKey is RULPLYKRWBSANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-23-18(11-16-1-6-21-22(12-16)29-15-28-21)3-2-17-13-19(4-5-20(17)23)27-10-9-25-8-7-24-14-25/h1,4-8,11-14H,2-3,9-10,15H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one?
2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one has a molecular weight of 388.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 54286466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).