ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate

C22H23NO3 — CID 123864994

IUPACethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccc(C(=O)c3ccccc3)cc2CC(C)(C)C1C(=O)OCC
InChIInChI=1S/C22H23NO3/c1-4-26-21(25)18-19(23)17-11-10-15(12-16(17)13-22(18,2)3)20(24)14-8-6-5-7-9-14/h5-12,18,23H,4,13H2,1-3H3/b23-19+
InChIKeyRJHXZZAHBUMQNG-FCDQGJHFSA-N
MW349.43 g/mol
LogP4.05
Rot. Bonds4

About ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate

ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate (PubChem CID 123864994) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate
PubChem CID123864994
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccc(C(=O)c3ccccc3)cc2CC(C)(C)C1C(=O)OCC
InChIInChI=1S/C22H23NO3/c1-4-26-21(25)18-19(23)17-11-10-15(12-16(17)13-22(18,2)3)20(24)14-8-6-5-7-9-14/h5-12,18,23H,4,13H2,1-3H3/b23-19+
InChIKeyRJHXZZAHBUMQNG-FCDQGJHFSA-N
XLogP4.05
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 101666186
[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl hexadecanoate
CID 101840045
[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 163072055
Ethyl 1-iminospiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
CID 73136183
(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one
CID 142190195
ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate
CID 135086584
(1r,4As)-methyl 9-hydrazono-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthrene-1-carboxylate
CID 138377186
Methyl 12-benzoyldehydroabietate
CID 139069514
Methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate
CID 164687198
methyl (1R,4aR)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10663095
ethyl 4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoate
CID 10222200
ethyl 9a-methyl-3-oxo-2,7,8,9-tetrahydro-1H-phenalene-2-carboxylate
CID 19832171

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate (CID 123864994) is ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate is [H]/N=C1\c2ccc(C(=O)c3ccccc3)cc2CC(C)(C)C1C(=O)OCC.
What is the InChIKey of ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate?
The InChIKey is RJHXZZAHBUMQNG-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-26-21(25)18-19(23)17-11-10-15(12-16(17)13-22(18,2)3)20(24)14-8-6-5-7-9-14/h5-12,18,23H,4,13H2,1-3H3/b23-19+.
What are the key properties of ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate?
ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 123864994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).