2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate

C35H41BrN2O5 — CID 157115508

IUPAC2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate
SMILESBrc1ccccn1.Cc1cccc(C(=O)OCCCCCc2ccccc2)n1.O=C=O.OCCCCCc1ccccc1
InChIInChI=1S/C18H21NO2.C11H16O.C5H4BrN.CO2/c1-15-9-8-13-17(19-15)18(20)21-14-7-3-6-12-16-10-4-2-5-11-16;12-10-6-2-5-9-11-7-3-1-4-8-11;6-5-3-1-2-4-7-5;2-1-3/h2,4-5,8-11,13H,3,6-7,12,14H2,1H3;1,3-4,7-8,12H,2,5-6,9-10H2;1-4H;
InChIKeyAHIUWWBIDHZLGM-UHFFFAOYSA-N
MW649.63 g/mol
LogP7.61
Rot. Bonds12

About 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate

2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate (PubChem CID 157115508) has the molecular formula C35H41BrN2O5 and a molecular weight of 649.63 g/mol. Its IUPAC name is 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate
PubChem CID157115508
Molecular FormulaC35H41BrN2O5
Molecular Weight649.63 g/mol
Exact Mass648.22
IUPAC Name2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate
SMILESBrc1ccccn1.Cc1cccc(C(=O)OCCCCCc2ccccc2)n1.O=C=O.OCCCCCc1ccccc1
InChIInChI=1S/C18H21NO2.C11H16O.C5H4BrN.CO2/c1-15-9-8-13-17(19-15)18(20)21-14-7-3-6-12-16-10-4-2-5-11-16;12-10-6-2-5-9-11-7-3-1-4-8-11;6-5-3-1-2-4-7-5;2-1-3/h2,4-5,8-11,13H,3,6-7,12,14H2,1H3;1,3-4,7-8,12H,2,5-6,9-10H2;1-4H;
InChIKeyAHIUWWBIDHZLGM-UHFFFAOYSA-N
XLogP7.61
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
(R)-4-(5-Bromo-pyridin-2-ylmethoxy)-1-{2-[4-(2-hydroxymethyl-piperidin-1-ylmethyl)-2-methyl-phenyl]-2-oxo-ethyl}-1H-pyridin-2-one
CID 86695567
Penicolinate A
CID 71521891
Penicolinate B
CID 71521892
Penicolinate C
CID 71521893
Penicolinate D
CID 102430174
2-(4-Methylphenyl)-2-oxoethyl 5-bromopyridine-2-carboxylate
CID 2139762
Ethyl 1-bromo-2,7-naphthyridine-3-carboxylate
CID 71748439
Ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988441
5-[[4-[(4-Fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 89474843
[5-[2-[4-(2-Fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate
CID 91236831
Ethyl 6-[2-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;1-ethyl-2,4,5-trifluorobenzene
CID 143034002

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate?
The IUPAC name of 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate (CID 157115508) is 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate.
What is the SMILES notation for 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate?
The canonical SMILES for 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate is Brc1ccccn1.Cc1cccc(C(=O)OCCCCCc2ccccc2)n1.O=C=O.OCCCCCc1ccccc1.
What is the InChIKey of 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate?
The InChIKey is AHIUWWBIDHZLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.C11H16O.C5H4BrN.CO2/c1-15-9-8-13-17(19-15)18(20)21-14-7-3-6-12-16-10-4-2-5-11-16;12-10-6-2-5-9-11-7-3-1-4-8-11;6-5-3-1-2-4-7-5;2-1-3/h2,4-5,8-11,13H,3,6-7,12,14H2,1H3;1,3-4,7-8,12H,2,5-6,9-10H2;1-4H;.
What are the key properties of 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate?
2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate has a molecular weight of 649.63 g/mol, XLogP of 7.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate is sourced from PubChem (CID 157115508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).