dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

C24H20N4O4 — CID 21058660

IUPACdimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILES[C-]#[N+]c1ccc(NC2=C(C(=O)OC)CC(Nc3ccc(C#N)cc3)=C(C(=O)OC)C2)cc1
InChIInChI=1S/C24H20N4O4/c1-26-16-8-10-18(11-9-16)28-22-13-19(23(29)31-2)21(12-20(22)24(30)32-3)27-17-6-4-15(14-25)5-7-17/h4-11,27-28H,12-13H2,2-3H3
InChIKeyYTJZNOOIVXEABZ-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.28
Rot. Bonds6

About dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 21058660) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID21058660
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Namedimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILES[C-]#[N+]c1ccc(NC2=C(C(=O)OC)CC(Nc3ccc(C#N)cc3)=C(C(=O)OC)C2)cc1
InChIInChI=1S/C24H20N4O4/c1-26-16-8-10-18(11-9-16)28-22-13-19(23(29)31-2)21(12-20(22)24(30)32-3)27-17-6-4-15(14-25)5-7-17/h4-11,27-28H,12-13H2,2-3H3
InChIKeyYTJZNOOIVXEABZ-UHFFFAOYSA-N
XLogP4.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (CID 21058660) is dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is [C-]#[N+]c1ccc(NC2=C(C(=O)OC)CC(Nc3ccc(C#N)cc3)=C(C(=O)OC)C2)cc1.
What is the InChIKey of dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is YTJZNOOIVXEABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-26-16-8-10-18(11-9-16)28-22-13-19(23(29)31-2)21(12-20(22)24(30)32-3)27-17-6-4-15(14-25)5-7-17/h4-11,27-28H,12-13H2,2-3H3.
What are the key properties of dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 428.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 21058660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).