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

C34H29NO4 — CID 102529388

IUPACdimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C34H29NO4/c1-24-19-21-28(22-20-24)35-31(33(37)39-3)30(32(36)38-2)29(25-13-7-4-8-14-25)23-34(35,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,1-3H3
InChIKeyUCLMDFJAVPRTHP-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.44
Rot. Bonds6

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

dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate (PubChem CID 102529388) has the molecular formula C34H29NO4 and a molecular weight of 515.61 g/mol. Its IUPAC name is dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate
PubChem CID102529388
Molecular FormulaC34H29NO4
Molecular Weight515.61 g/mol
Exact Mass515.21
IUPAC Namedimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C34H29NO4/c1-24-19-21-28(22-20-24)35-31(33(37)39-3)30(32(36)38-2)29(25-13-7-4-8-14-25)23-34(35,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,1-3H3
InChIKeyUCLMDFJAVPRTHP-UHFFFAOYSA-N
XLogP6.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134869978
methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate
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methyl 2-(N-methylanilino)-2,3-diphenylpent-4-enoate
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methyl 2-(N,4-dimethylanilino)-2-phenylpent-4-enoate
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Dimethyl 4-phenyl-1-(p-tolyl)-6-(p-tolylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675039
diethyl 2-methyl-1,2-diphenyl-3H-pyrrole-4,5-dicarboxylate
CID 164684717
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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate (CID 102529388) is dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate?
The InChIKey is UCLMDFJAVPRTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO4/c1-24-19-21-28(22-20-24)35-31(33(37)39-3)30(32(36)38-2)29(25-13-7-4-8-14-25)23-34(35,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-23H,1-3H3.
What are the key properties of dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate?
dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate has a molecular weight of 515.61 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 102529388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).