dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate

C22H19NO4 — CID 132511760

IUPACdimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19NO4/c1-26-21(24)16-13-17(22(25)27-2)15-20(14-16)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3
InChIKeyCCKNVTGHXCTLTB-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.73
Rot. Bonds5

About dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate

dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate (PubChem CID 132511760) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
PubChem CID132511760
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namedimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19NO4/c1-26-21(24)16-13-17(22(25)27-2)15-20(14-16)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3
InChIKeyCCKNVTGHXCTLTB-UHFFFAOYSA-N
XLogP4.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(N-naphthalen-2-ylanilino)benzoate
CID 165349713
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
methyl 2-methoxy-5-(N-phenylanilino)benzoate
CID 90352051
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
ethane;methoxymethane;methyl benzoate
CID 90999424
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate (CID 132511760) is dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate?
The InChIKey is CCKNVTGHXCTLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-21(24)16-13-17(22(25)27-2)15-20(14-16)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3.
What are the key properties of dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate?
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate has a molecular weight of 361.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 132511760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).