diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate

C18H17NO6 — CID 607599

IUPACdiethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNC1=CC(=O)C(=O)c2ccccc21)C(=O)OCC
InChIInChI=1S/C18H17NO6/c1-3-24-17(22)13(18(23)25-4-2)10-19-14-9-15(20)16(21)12-8-6-5-7-11(12)14/h5-10,19H,3-4H2,1-2H3
InChIKeyZFMFRELJSJGJCQ-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.39
Rot. Bonds6

About diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate

diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate (PubChem CID 607599) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate
PubChem CID607599
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Namediethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNC1=CC(=O)C(=O)c2ccccc21)C(=O)OCC
InChIInChI=1S/C18H17NO6/c1-3-24-17(22)13(18(23)25-4-2)10-19-14-9-15(20)16(21)12-8-6-5-7-11(12)14/h5-10,19H,3-4H2,1-2H3
InChIKeyZFMFRELJSJGJCQ-UHFFFAOYSA-N
XLogP1.39
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methylbenzamide
CID 1471216
Bis(ethoxycarbonyl)isoquinoliniomethanide
CID 21854066
Bis(methoxycarbonyl)isoquinoliniomethanide
CID 171384728
4-n-Undecylamino-1,2-naphthoquinone
CID 604081
3-Carboethoxy-4-hydroxybenzo[h]quinoline-5,6-dione
CID 607110
3-Pyridinecarboxylic acid, 1,4-dihydro-4-oxo-6-phenyl-, ethyl ester
CID 10332014
4-Hydroxy-6-(2-trifluoromethyl-phenyl)-nicotinic acid ethyl ester
CID 59015787
ethyl (Z)-3-(benzylamino)-2-(3,4-dioxonaphthalen-1-yl)but-2-enoate
CID 24203338
Diethyl 2-[(4-acetylanilino)methylene]malonate
CID 3723440
ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate
CID 15186677
(e)-Ethyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 129855178
ethyl (2Z)-2-(2-methylisoquinolin-1-ylidene)-3-oxo-3-phenylpropanoate
CID 134913499

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate (CID 607599) is diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNC1=CC(=O)C(=O)c2ccccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate?
The InChIKey is ZFMFRELJSJGJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-3-24-17(22)13(18(23)25-4-2)10-19-14-9-15(20)16(21)12-8-6-5-7-11(12)14/h5-10,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate?
diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate has a molecular weight of 343.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3,4-dioxonaphthalen-1-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 607599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).