dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate

C22H26BrNO6 — CID 2919903

IUPACdimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(CC(C)C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO6/c1-13(2)10-18(22(27)30-5)24-11-16(20(25)28-3)19(17(12-24)21(26)29-4)14-6-8-15(23)9-7-14/h6-9,11-13,18-19H,10H2,1-5H3
InChIKeyXIDLJSJYTFBDQP-UHFFFAOYSA-N
MW480.36 g/mol
LogP3.55
Rot. Bonds7

About dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2919903) has the molecular formula C22H26BrNO6 and a molecular weight of 480.36 g/mol. Its IUPAC name is dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2919903
Molecular FormulaC22H26BrNO6
Molecular Weight480.36 g/mol
Exact Mass479.09
IUPAC Namedimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(CC(C)C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO6/c1-13(2)10-18(22(27)30-5)24-11-16(20(25)28-3)19(17(12-24)21(26)29-4)14-6-8-15(23)9-7-14/h6-9,11-13,18-19H,10H2,1-5H3
InChIKeyXIDLJSJYTFBDQP-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate (CID 2919903) is dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C(CC(C)C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is XIDLJSJYTFBDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO6/c1-13(2)10-18(22(27)30-5)24-11-16(20(25)28-3)19(17(12-24)21(26)29-4)14-6-8-15(23)9-7-14/h6-9,11-13,18-19H,10H2,1-5H3.
What are the key properties of dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 480.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-bromophenyl)-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2919903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).