[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate

C18H17NO3 — CID 135016438

IUPAC[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate
SMILESCO/N=C1\CCCc2cccc(OC(=O)c3ccccc3)c21
InChIInChI=1S/C18H17NO3/c1-21-19-15-11-5-9-13-10-6-12-16(17(13)15)22-18(20)14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11H2,1H3/b19-15+
InChIKeySKOPJKNZTQGLNE-XDJHFCHBSA-N
MW295.34 g/mol
LogP3.59
Rot. Bonds3

About [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate

[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate (PubChem CID 135016438) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate
PubChem CID135016438
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate
SMILESCO/N=C1\CCCc2cccc(OC(=O)c3ccccc3)c21
InChIInChI=1S/C18H17NO3/c1-21-19-15-11-5-9-13-10-6-12-16(17(13)15)22-18(20)14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11H2,1H3/b19-15+
InChIKeySKOPJKNZTQGLNE-XDJHFCHBSA-N
XLogP3.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate
CID 51041194
(3-benzoyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187631
(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
CID 15503046
(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187630
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2-tert-butylphenyl) benzoate
CID 734595
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(2-methanehydrazonoylphenyl) benzoate
CID 141428468
cycloocten-1-yl benzoate
CID 85420159

Frequently Asked Questions

What is the IUPAC name of [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate?
The IUPAC name of [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate (CID 135016438) is [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate.
What is the SMILES notation for [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate?
The canonical SMILES for [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate is CO/N=C1\CCCc2cccc(OC(=O)c3ccccc3)c21.
What is the InChIKey of [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate?
The InChIKey is SKOPJKNZTQGLNE-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-19-15-11-5-9-13-10-6-12-16(17(13)15)22-18(20)14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11H2,1H3/b19-15+.
What are the key properties of [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate?
[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate is sourced from PubChem (CID 135016438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).