5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate

C28H31NO4 — CID 176873539

IUPAC5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCCC(C)Cc2ccccc2)c1-c1cccc(C)c1
InChIInChI=1S/C28H31NO4/c1-18-10-9-13-23(17-18)26-24(27(30)32-5)20(3)29-21(4)25(26)28(31)33-15-14-19(2)16-22-11-7-6-8-12-22/h6-13,17,19H,14-16H2,1-5H3
InChIKeyHACROCCAWTXCKR-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.89
Rot. Bonds8

About 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate

5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate (PubChem CID 176873539) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate
PubChem CID176873539
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCCC(C)Cc2ccccc2)c1-c1cccc(C)c1
InChIInChI=1S/C28H31NO4/c1-18-10-9-13-23(17-18)26-24(27(30)32-5)20(3)29-21(4)25(26)28(31)33-15-14-19(2)16-22-11-7-6-8-12-22/h6-13,17,19H,14-16H2,1-5H3
InChIKeyHACROCCAWTXCKR-UHFFFAOYSA-N
XLogP5.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 2,6-dimethyl-4-(3-phenoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232495
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
methyl 2-methyl-3-phenylpropanoate
CID 11105919
[(2S)-4-methoxy-2-methylbutyl]benzene
CID 70313401
5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 13219230
3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate
CID 102497550
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
3,3-diphenylpropyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(morpholine-4-carbonyl)pyridine-3-carboxylate
CID 58981789
methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 11223865
methyl 6-(benzylamino)-2-methyl-4-phenylpyridine-3-carboxylate
CID 71591602
di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
CID 56624238

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate (CID 176873539) is 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OCCC(C)Cc2ccccc2)c1-c1cccc(C)c1.
What is the InChIKey of 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate?
The InChIKey is HACROCCAWTXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-18-10-9-13-23(17-18)26-24(27(30)32-5)20(3)29-21(4)25(26)28(31)33-15-14-19(2)16-22-11-7-6-8-12-22/h6-13,17,19H,14-16H2,1-5H3.
What are the key properties of 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate?
5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-(3-methyl-4-phenylbutyl) 2,6-dimethyl-4-(3-methylphenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 176873539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).