dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate

C35H31NO4 — CID 102529382

IUPACdimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccc(C)cc1
InChIInChI=1S/C35H31NO4/c1-24-15-19-26(20-16-24)30-23-35(27-11-7-5-8-12-27,28-13-9-6-10-14-28)36(29-21-17-25(2)18-22-29)32(34(38)40-4)31(30)33(37)39-3/h5-23H,1-4H3
InChIKeyVDRGBIRRKWVZHD-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.75
Rot. Bonds6

About dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate

dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate (PubChem CID 102529382) has the molecular formula C35H31NO4 and a molecular weight of 529.64 g/mol. Its IUPAC name is dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate
PubChem CID102529382
Molecular FormulaC35H31NO4
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Namedimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccc(C)cc1
InChIInChI=1S/C35H31NO4/c1-24-15-19-26(20-16-24)30-23-35(27-11-7-5-8-12-27,28-13-9-6-10-14-28)36(29-21-17-25(2)18-22-29)32(34(38)40-4)31(30)33(37)39-3/h5-23H,1-4H3
InChIKeyVDRGBIRRKWVZHD-UHFFFAOYSA-N
XLogP6.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,6R)-4-(4-methylanilino)-1,2,6-tris(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101521171
Dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate
CID 10790259
ethyl (Z)-2,3-diphenyl-3-(N-phenylanilino)prop-2-enoate
CID 101519362
Dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate
CID 102529388
Methyl 1,2,6-tri-p-tolyl-4-(p-tolylamino)-1,2,5,6-tetra hydropyridine-3-carboxylate
CID 133083432
Dimethyl 4-phenyl-1-(p-tolyl)-6-(p-tolylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675039
methyl (R)-2-(4-benzamidophenyl)-2-(4-methylbenzamido)-3-phenylpropanoate
CID 155907998
diethyl 2-methyl-1,2-diphenyl-3H-pyrrole-4,5-dicarboxylate
CID 164684717
dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
CID 102287961
dimethyl (2R,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
CID 102287968
2,3-Pyridinedicarboxylic acid, 1,6-dihydro-6-oxo-1,4,5-triphenyl-, dimethyl ester
CID 634902
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate (CID 102529382) is dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccc(C)cc1.
What is the InChIKey of dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate?
The InChIKey is VDRGBIRRKWVZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO4/c1-24-15-19-26(20-16-24)30-23-35(27-11-7-5-8-12-27,28-13-9-6-10-14-28)36(29-21-17-25(2)18-22-29)32(34(38)40-4)31(30)33(37)39-3/h5-23H,1-4H3.
What are the key properties of dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate?
dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate has a molecular weight of 529.64 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-bis(4-methylphenyl)-6,6-diphenylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 102529382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).