tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate

C25H26BrNO4 — CID 23209941

IUPACtert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(CCc2cc(Br)ccc2OCc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C25H26BrNO4/c1-25(2,3)31-24(29)22-18(13-14-27-23(22)28)9-10-19-15-20(26)11-12-21(19)30-16-17-7-5-4-6-8-17/h4-8,11-15H,9-10,16H2,1-3H3,(H,27,28)
InChIKeySRUCJOLVMGJJEO-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.46
Rot. Bonds7

About tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate

tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 23209941) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID23209941
Molecular FormulaC25H26BrNO4
Molecular Weight484.39 g/mol
Exact Mass483.10
IUPAC Nametert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(CCc2cc(Br)ccc2OCc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C25H26BrNO4/c1-25(2,3)31-24(29)22-18(13-14-27-23(22)28)9-10-19-15-20(26)11-12-21(19)30-16-17-7-5-4-6-8-17/h4-8,11-15H,9-10,16H2,1-3H3,(H,27,28)
InChIKeySRUCJOLVMGJJEO-UHFFFAOYSA-N
XLogP5.46
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carbonitrile
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tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
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tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate
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2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate (CID 23209941) is tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate is CC(C)(C)OC(=O)c1c(CCc2cc(Br)ccc2OCc2ccccc2)cc[nH]c1=O.
What is the InChIKey of tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is SRUCJOLVMGJJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-25(2,3)31-24(29)22-18(13-14-27-23(22)28)9-10-19-15-20(26)11-12-21(19)30-16-17-7-5-4-6-8-17/h4-8,11-15H,9-10,16H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 484.39 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 23209941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).