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

C34H28N2O4 — CID 18332104

IUPACdimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(N(c2ccccc2)c2ccccc2)c(C(=O)OC)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28N2O4/c1-39-33(37)29-23-32(36(27-19-11-5-12-20-27)28-21-13-6-14-22-28)30(34(38)40-2)24-31(29)35(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-24H,1-2H3
InChIKeyNLACEGVNBLSJGR-UHFFFAOYSA-N
MW528.61 g/mol
LogP8.20
Rot. Bonds8

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

dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate (PubChem CID 18332104) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
PubChem CID18332104
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Namedimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(N(c2ccccc2)c2ccccc2)c(C(=O)OC)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28N2O4/c1-39-33(37)29-23-32(36(27-19-11-5-12-20-27)28-21-13-6-14-22-28)30(34(38)40-2)24-31(29)35(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-24H,1-2H3
InChIKeyNLACEGVNBLSJGR-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 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
methyl 4-(methylperoxymethyl)-2,5-bis(N-phenylanilino)benzoate
CID 20710151
methyl 4-methoxy-2-phenyl-5-(N-phenylanilino)benzoate
CID 175071679
1-N,4-N-dihydroxy-2,5-bis(N-phenylanilino)benzene-1,4-dicarboxamide
CID 167363539
methyl 2-methoxy-5-(N-phenylanilino)benzoate
CID 90352051
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(N-(2-chloroacetyl)anilino)benzoate
CID 13170986
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 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate (CID 18332104) is dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate is COC(=O)c1cc(N(c2ccccc2)c2ccccc2)c(C(=O)OC)cc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate?
The InChIKey is NLACEGVNBLSJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-39-33(37)29-23-32(36(27-19-11-5-12-20-27)28-21-13-6-14-22-28)30(34(38)40-2)24-31(29)35(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-24H,1-2H3.
What are the key properties of dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate?
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-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 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 18332104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).