dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate

C20H18N2O7 — CID 56649876

IUPACdimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate
SMILESCOC(=O)/C(=C/c1ccccc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H18N2O7/c1-28-19(24)16(12-13-6-4-3-5-7-13)17(20(25)29-2)21-18(23)14-8-10-15(11-9-14)22(26)27/h3-12,17H,1-2H3,(H,21,23)/b16-12+
InChIKeyYSQYYDXGNDYQOU-FOWTUZBSSA-N
MW398.37 g/mol
LogP2.12
Rot. Bonds7

About dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate

dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate (PubChem CID 56649876) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate
PubChem CID56649876
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Namedimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate
SMILESCOC(=O)/C(=C/c1ccccc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H18N2O7/c1-28-19(24)16(12-13-6-4-3-5-7-13)17(20(25)29-2)21-18(23)14-8-10-15(11-9-14)22(26)27/h3-12,17H,1-2H3,(H,21,23)/b16-12+
InChIKeyYSQYYDXGNDYQOU-FOWTUZBSSA-N
XLogP2.12
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate?
The IUPAC name of dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate (CID 56649876) is dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate.
What is the SMILES notation for dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate?
The canonical SMILES for dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate is COC(=O)/C(=C/c1ccccc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate?
The InChIKey is YSQYYDXGNDYQOU-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-28-19(24)16(12-13-6-4-3-5-7-13)17(20(25)29-2)21-18(23)14-8-10-15(11-9-14)22(26)27/h3-12,17H,1-2H3,(H,21,23)/b16-12+.
What are the key properties of dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate?
dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate has a molecular weight of 398.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate is sourced from PubChem (CID 56649876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).