bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate

C34H21N3O4 — CID 177437442

IUPACbis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate
SMILESN#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)cc3)c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H21N3O4/c35-22-24-14-18-28(19-15-24)40-33(38)30-12-7-13-31(34(39)41-29-20-16-25(23-36)17-21-29)32(30)37(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-21H
InChIKeyIWPBYCLMIACWGG-UHFFFAOYSA-N
MW535.56 g/mol
LogP7.34
Rot. Bonds7

About bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate

bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate (PubChem CID 177437442) has the molecular formula C34H21N3O4 and a molecular weight of 535.56 g/mol. Its IUPAC name is bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate
PubChem CID177437442
Molecular FormulaC34H21N3O4
Molecular Weight535.56 g/mol
Exact Mass535.15
IUPAC Namebis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate
SMILESN#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)cc3)c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H21N3O4/c35-22-24-14-18-28(19-15-24)40-33(38)30-12-7-13-31(34(39)41-29-20-16-25(23-36)17-21-29)32(30)37(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-21H
InChIKeyIWPBYCLMIACWGG-UHFFFAOYSA-N
XLogP7.34
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
bis(4-cyanophenyl) pyridine-2,6-dicarboxylate
CID 1150999
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(4-cyanophenyl) 6-methylpyridine-2-carboxylate
CID 31704187
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 4012182
(4-cyanophenyl) propanoate
CID 643285
3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid
CID 19000900

Frequently Asked Questions

What is the IUPAC name of bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate?
The IUPAC name of bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate (CID 177437442) is bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate is N#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)cc3)c2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate?
The InChIKey is IWPBYCLMIACWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3O4/c35-22-24-14-18-28(19-15-24)40-33(38)30-12-7-13-31(34(39)41-29-20-16-25(23-36)17-21-29)32(30)37(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-21H.
What are the key properties of bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate?
bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate has a molecular weight of 535.56 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 177437442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).