ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate

C17H22BrNO5 — CID 57444516

IUPACethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(=O)COC)C(=O)c1cncc(Br)c1
InChIInChI=1S/C17H22BrNO5/c1-3-24-16(21)7-5-4-6-14(15(20)11-23-2)17(22)12-8-13(18)10-19-9-12/h8-10,14H,3-7,11H2,1-2H3
InChIKeyKVFCMYFQHBBZTK-UHFFFAOYSA-N
MW400.27 g/mol
LogP2.98
Rot. Bonds11

About ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate

ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate (PubChem CID 57444516) has the molecular formula C17H22BrNO5 and a molecular weight of 400.27 g/mol. Its IUPAC name is ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate
PubChem CID57444516
Molecular FormulaC17H22BrNO5
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Nameethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(=O)COC)C(=O)c1cncc(Br)c1
InChIInChI=1S/C17H22BrNO5/c1-3-24-16(21)7-5-4-6-14(15(20)11-23-2)17(22)12-8-13(18)10-19-9-12/h8-10,14H,3-7,11H2,1-2H3
InChIKeyKVFCMYFQHBBZTK-UHFFFAOYSA-N
XLogP2.98
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate?
The IUPAC name of ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate (CID 57444516) is ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate.
What is the SMILES notation for ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate?
The canonical SMILES for ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate is CCOC(=O)CCCCC(C(=O)COC)C(=O)c1cncc(Br)c1.
What is the InChIKey of ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate?
The InChIKey is KVFCMYFQHBBZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO5/c1-3-24-16(21)7-5-4-6-14(15(20)11-23-2)17(22)12-8-13(18)10-19-9-12/h8-10,14H,3-7,11H2,1-2H3.
What are the key properties of ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate?
ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate has a molecular weight of 400.27 g/mol, XLogP of 2.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-bromopyridine-3-carbonyl)-8-methoxy-7-oxooctanoate is sourced from PubChem (CID 57444516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).