2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate

C16H14BrNO4 — CID 3514994

IUPAC2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate
SMILESCC(C)OC(=O)c1cccc(C(=O)Oc2ccc(Br)cc2)n1
InChIInChI=1S/C16H14BrNO4/c1-10(2)21-15(19)13-4-3-5-14(18-13)16(20)22-12-8-6-11(17)7-9-12/h3-10H,1-2H3
InChIKeyYULYSHJVPWIHDO-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.63
Rot. Bonds4

About 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate

2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate (PubChem CID 3514994) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate
PubChem CID3514994
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate
SMILESCC(C)OC(=O)c1cccc(C(=O)Oc2ccc(Br)cc2)n1
InChIInChI=1S/C16H14BrNO4/c1-10(2)21-15(19)13-4-3-5-14(18-13)16(20)22-12-8-6-11(17)7-9-12/h3-10H,1-2H3
InChIKeyYULYSHJVPWIHDO-UHFFFAOYSA-N
XLogP3.63
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate (CID 3514994) is 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate is CC(C)OC(=O)c1cccc(C(=O)Oc2ccc(Br)cc2)n1.
What is the InChIKey of 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
The InChIKey is YULYSHJVPWIHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10(2)21-15(19)13-4-3-5-14(18-13)16(20)22-12-8-6-11(17)7-9-12/h3-10H,1-2H3.
What are the key properties of 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate has a molecular weight of 364.20 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-bromophenyl) 6-O-propan-2-yl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 3514994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).