triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate

C22H26BrNO6 — CID 134843909

IUPACtriethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C22H26BrNO6/c1-6-28-20(25)17-13(4)24(16-11-9-15(23)10-12-16)14(5)18(21(26)29-7-2)19(17)22(27)30-8-3/h9-12,19H,6-8H2,1-5H3
InChIKeyVYWUHCPUKMOEMT-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.12
Rot. Bonds7

About triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate

triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate (PubChem CID 134843909) has the molecular formula C22H26BrNO6 and a molecular weight of 480.36 g/mol. Its IUPAC name is triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
PubChem CID134843909
Molecular FormulaC22H26BrNO6
Molecular Weight480.36 g/mol
Exact Mass479.09
IUPAC Nametriethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C22H26BrNO6/c1-6-28-20(25)17-13(4)24(16-11-9-15(23)10-12-16)14(5)18(21(26)29-7-2)19(17)22(27)30-8-3/h9-12,19H,6-8H2,1-5H3
InChIKeyVYWUHCPUKMOEMT-UHFFFAOYSA-N
XLogP4.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551352
trimethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 134843910
3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
CID 134843911
4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23739255
3,5-Diethyl 4-(4-bromophenyl)-2,6-dimethyl-1-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1901015
Ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11595476
diethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 13586540
diethyl 2,6-diethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 159419056
Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1621594
4-O-[2-(2,4-dibromoanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4586988
Ethyl 4-[(4-bromophenyl)carbamoyl]-6-methyl-2-oxo-1-phenyl-3,4-dihydropyridine-5-carboxylate
CID 17228726
ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate
CID 23266680

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The IUPAC name of triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate (CID 134843909) is triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate.
What is the SMILES notation for triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The canonical SMILES for triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCC.
What is the InChIKey of triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The InChIKey is VYWUHCPUKMOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO6/c1-6-28-20(25)17-13(4)24(16-11-9-15(23)10-12-16)14(5)18(21(26)29-7-2)19(17)22(27)30-8-3/h9-12,19H,6-8H2,1-5H3.
What are the key properties of triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate has a molecular weight of 480.36 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 134843909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).