methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate

C22H20N2O5 — CID 123895159

IUPACmethyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\C(=O)c3ccccc3C(=O)C2N2CCOCC2)cc1
InChIInChI=1S/C22H20N2O5/c1-28-22(27)14-6-8-15(9-7-14)23-18-19(24-10-12-29-13-11-24)21(26)17-5-3-2-4-16(17)20(18)25/h2-9,19H,10-13H2,1H3/b23-18-
InChIKeyHNIJOLOUHPIPKZ-NKFKGCMQSA-N
MW392.41 g/mol
LogP2.33
Rot. Bonds3

About methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate

methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate (PubChem CID 123895159) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate
PubChem CID123895159
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namemethyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\C(=O)c3ccccc3C(=O)C2N2CCOCC2)cc1
InChIInChI=1S/C22H20N2O5/c1-28-22(27)14-6-8-15(9-7-14)23-18-19(24-10-12-29-13-11-24)21(26)17-5-3-2-4-16(17)20(18)25/h2-9,19H,10-13H2,1H3/b23-18-
InChIKeyHNIJOLOUHPIPKZ-NKFKGCMQSA-N
XLogP2.33
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate?
The IUPAC name of methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate (CID 123895159) is methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate?
The canonical SMILES for methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate is COC(=O)c1ccc(/N=C2\C(=O)c3ccccc3C(=O)C2N2CCOCC2)cc1.
What is the InChIKey of methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate?
The InChIKey is HNIJOLOUHPIPKZ-NKFKGCMQSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-22(27)14-6-8-15(9-7-14)23-18-19(24-10-12-29-13-11-24)21(26)17-5-3-2-4-16(17)20(18)25/h2-9,19H,10-13H2,1H3/b23-18-.
What are the key properties of methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate?
methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate has a molecular weight of 392.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-morpholin-4-yl-1,4-dioxonaphthalen-2-ylidene)amino]benzoate is sourced from PubChem (CID 123895159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).