[2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate

C16H13Br2NO4 — CID 52945784

IUPAC[2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate
SMILESCCOC(=O)Cc1cc(Br)c(OC(=O)c2ccncc2)c(Br)c1
InChIInChI=1S/C16H13Br2NO4/c1-2-22-14(20)9-10-7-12(17)15(13(18)8-10)23-16(21)11-3-5-19-6-4-11/h3-8H,2,9H2,1H3
InChIKeySEXPESKAHYSNBH-UHFFFAOYSA-N
MW443.09 g/mol
LogP3.93
Rot. Bonds5

About [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate

[2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate (PubChem CID 52945784) has the molecular formula C16H13Br2NO4 and a molecular weight of 443.09 g/mol. Its IUPAC name is [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate
PubChem CID52945784
Molecular FormulaC16H13Br2NO4
Molecular Weight443.09 g/mol
Exact Mass440.92
IUPAC Name[2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate
SMILESCCOC(=O)Cc1cc(Br)c(OC(=O)c2ccncc2)c(Br)c1
InChIInChI=1S/C16H13Br2NO4/c1-2-22-14(20)9-10-7-12(17)15(13(18)8-10)23-16(21)11-3-5-19-6-4-11/h3-8H,2,9H2,1H3
InChIKeySEXPESKAHYSNBH-UHFFFAOYSA-N
XLogP3.93
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.09
LogP ≤ 53.93
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 [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate?
The IUPAC name of [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate (CID 52945784) is [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate is CCOC(=O)Cc1cc(Br)c(OC(=O)c2ccncc2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate?
The InChIKey is SEXPESKAHYSNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO4/c1-2-22-14(20)9-10-7-12(17)15(13(18)8-10)23-16(21)11-3-5-19-6-4-11/h3-8H,2,9H2,1H3.
What are the key properties of [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate?
[2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate has a molecular weight of 443.09 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(2-ethoxy-2-oxoethyl)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 52945784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).