diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate

C26H34BrNO5 — CID 57134001

IUPACdiethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate
SMILESCCCCOc1nc(C(CCCC)c2ccc(Br)cc2)c(C(=O)OCC)cc1C(=O)OCC
InChIInChI=1S/C26H34BrNO5/c1-5-9-11-20(18-12-14-19(27)15-13-18)23-21(25(29)31-7-3)17-22(26(30)32-8-4)24(28-23)33-16-10-6-2/h12-15,17,20H,5-11,16H2,1-4H3
InChIKeyMIAMFGJTNAJVMD-UHFFFAOYSA-N
MW520.46 g/mol
LogP6.70
Rot. Bonds13

About diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate

diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate (PubChem CID 57134001) has the molecular formula C26H34BrNO5 and a molecular weight of 520.46 g/mol. Its IUPAC name is diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate
PubChem CID57134001
Molecular FormulaC26H34BrNO5
Molecular Weight520.46 g/mol
Exact Mass519.16
IUPAC Namediethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate
SMILESCCCCOc1nc(C(CCCC)c2ccc(Br)cc2)c(C(=O)OCC)cc1C(=O)OCC
InChIInChI=1S/C26H34BrNO5/c1-5-9-11-20(18-12-14-19(27)15-13-18)23-21(25(29)31-7-3)17-22(26(30)32-8-4)24(28-23)33-16-10-6-2/h12-15,17,20H,5-11,16H2,1-4H3
InChIKeyMIAMFGJTNAJVMD-UHFFFAOYSA-N
XLogP6.70
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[1-(4-bromophenyl)pentyl]benzene
CID 154634126
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
butyl 4-bromo-2-iodobenzoate
CID 177237835
diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate
CID 11225682
ethyl 5-bromo-2-(1,3-dimethoxypropan-2-yloxy)pyridine-3-carboxylate
CID 59353668
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
butyl 2-butoxy-5-chloropyridine-3-carboxylate
CID 91664640
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate (CID 57134001) is diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate is CCCCOc1nc(C(CCCC)c2ccc(Br)cc2)c(C(=O)OCC)cc1C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate?
The InChIKey is MIAMFGJTNAJVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrNO5/c1-5-9-11-20(18-12-14-19(27)15-13-18)23-21(25(29)31-7-3)17-22(26(30)32-8-4)24(28-23)33-16-10-6-2/h12-15,17,20H,5-11,16H2,1-4H3.
What are the key properties of diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate?
diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate has a molecular weight of 520.46 g/mol, XLogP of 6.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate is sourced from PubChem (CID 57134001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).