2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate

C19H19N3O6 — CID 154246344

IUPAC2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc2c(c1)CCC(=Cc1ncc([N+](=O)[O-])n1C)C2=O
InChIInChI=1S/C19H19N3O6/c1-12(23)27-7-8-28-15-5-6-16-13(9-15)3-4-14(19(16)24)10-17-20-11-18(21(17)2)22(25)26/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyWCJNIDIXZYVFKO-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.48
Rot. Bonds6

About 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate

2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate (PubChem CID 154246344) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate.

Molecular Properties

Compound Name2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate
PubChem CID154246344
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc2c(c1)CCC(=Cc1ncc([N+](=O)[O-])n1C)C2=O
InChIInChI=1S/C19H19N3O6/c1-12(23)27-7-8-28-15-5-6-16-13(9-15)3-4-14(19(16)24)10-17-20-11-18(21(17)2)22(25)26/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyWCJNIDIXZYVFKO-UHFFFAOYSA-N
XLogP2.48
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6434498
2-[2-[(1-oxo-2,3-dihydroinden-5-yl)oxy]ethoxy]ethyl acetate
CID 171068203
2-(4,5-dihydrobenzo[g][1,2]benzoxazol-7-yloxy)ethyl acetate;hydrochloride
CID 90675202
6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 54405154
N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide
CID 154121473
(E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one
CID 24843709
2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole
CID 13419731
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
CID 54557207
N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide
CID 54241630
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate?
The IUPAC name of 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate (CID 154246344) is 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate.
What is the SMILES notation for 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate?
The canonical SMILES for 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate is CC(=O)OCCOc1ccc2c(c1)CCC(=Cc1ncc([N+](=O)[O-])n1C)C2=O.
What is the InChIKey of 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate?
The InChIKey is WCJNIDIXZYVFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-12(23)27-7-8-28-15-5-6-16-13(9-15)3-4-14(19(16)24)10-17-20-11-18(21(17)2)22(25)26/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate?
2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate has a molecular weight of 385.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate is sourced from PubChem (CID 154246344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).