dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate

C34H28N2O4 — CID 102133313

IUPACdimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N(c2ccccc2)c2ccccc2)c(N(c2ccccc2)c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C34H28N2O4/c1-39-33(37)29-23-31(35(25-15-7-3-8-16-25)26-17-9-4-10-18-26)32(24-30(29)34(38)40-2)36(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3
InChIKeyCZBYMZZTUISBJA-UHFFFAOYSA-N
MW528.61 g/mol
LogP8.20
Rot. Bonds8

About dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate

dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate (PubChem CID 102133313) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
PubChem CID102133313
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Namedimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N(c2ccccc2)c2ccccc2)c(N(c2ccccc2)c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C34H28N2O4/c1-39-33(37)29-23-31(35(25-15-7-3-8-16-25)26-17-9-4-10-18-26)32(24-30(29)34(38)40-2)36(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3
InChIKeyCZBYMZZTUISBJA-UHFFFAOYSA-N
XLogP8.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
methyl 4-methoxy-2-phenyl-5-(N-phenylanilino)benzoate
CID 175071679
methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate
CID 20710151
methyl 2-methoxy-5-(N-phenylanilino)benzoate
CID 90352051
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
1-N,4-N-dihydroxy-2,5-bis(N-phenylanilino)benzene-1,4-dicarboxamide
CID 167363539
methyl 5-(N-phenylanilino)selenophene-2-carboxylate
CID 11302720
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate
CID 162219375

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate (CID 102133313) is dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate is COC(=O)c1cc(N(c2ccccc2)c2ccccc2)c(N(c2ccccc2)c2ccccc2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate?
The InChIKey is CZBYMZZTUISBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-39-33(37)29-23-31(35(25-15-7-3-8-16-25)26-17-9-4-10-18-26)32(24-30(29)34(38)40-2)36(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3.
What are the key properties of dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate?
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate has a molecular weight of 528.61 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate is sourced from PubChem (CID 102133313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).