methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate

C18H19NO4 — CID 57283678

IUPACmethyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate
SMILESCONC(=CCCC(=O)OC)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H19NO4/c1-22-17(20)9-5-8-16(19-23-2)18(21)15-11-10-13-6-3-4-7-14(13)12-15/h3-4,6-8,10-12,19H,5,9H2,1-2H3
InChIKeyVVIMLINWROVTNU-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.01
Rot. Bonds7

About methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate

methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate (PubChem CID 57283678) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate.

Molecular Properties

Compound Namemethyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate
PubChem CID57283678
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate
SMILESCONC(=CCCC(=O)OC)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H19NO4/c1-22-17(20)9-5-8-16(19-23-2)18(21)15-11-10-13-6-3-4-7-14(13)12-15/h3-4,6-8,10-12,19H,5,9H2,1-2H3
InChIKeyVVIMLINWROVTNU-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 13013288
Aminoanthracenedione
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CID 91373461
6-Butyl-aminonaphthacenequinone
CID 129741716
(Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione
CID 5355564
2-Aminoanthracene-1,4-dione
CID 14973111
methyl (5Z)-5-methoxyimino-6-naphthalen-2-yl-6-oxohexanoate
CID 19877524
N-Methoxy-7-(2-naphthoyl)heptanamide
CID 23072474
Methyl 5-methoxyimino-6-naphthalen-2-yl-6-oxohexanoate
CID 53917140
Methyl 6-naphthalen-2-yl-5-nitroso-6-oxohexanoate
CID 53963470
N-hydroxy-8-(6-methylnaphthalen-2-yl)-8-oxooctanamide
CID 58982186
3-Aminophenanthrene-1,2-dione
CID 68131446

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate?
The IUPAC name of methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate (CID 57283678) is methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate.
What is the SMILES notation for methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate?
The canonical SMILES for methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate is CONC(=CCCC(=O)OC)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate?
The InChIKey is VVIMLINWROVTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)9-5-8-16(19-23-2)18(21)15-11-10-13-6-3-4-7-14(13)12-15/h3-4,6-8,10-12,19H,5,9H2,1-2H3.
What are the key properties of methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate?
methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate has a molecular weight of 313.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methoxyamino)-6-naphthalen-2-yl-6-oxohex-4-enoate is sourced from PubChem (CID 57283678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).