tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate

C25H27NO4 — CID 67658914

IUPACtert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccn(CCc2ccccc2OCc2ccccc2)c1=O
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)21-13-9-16-26(23(21)27)17-15-20-12-7-8-14-22(20)29-18-19-10-5-4-6-11-19/h4-14,16H,15,17-18H2,1-3H3
InChIKeyXLKPUNBRNUVSQF-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.63
Rot. Bonds7

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

tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate (PubChem CID 67658914) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate
PubChem CID67658914
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nametert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccn(CCc2ccccc2OCc2ccccc2)c1=O
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)21-13-9-16-26(23(21)27)17-15-20-12-7-8-14-22(20)29-18-19-10-5-4-6-11-19/h4-14,16H,15,17-18H2,1-3H3
InChIKeyXLKPUNBRNUVSQF-UHFFFAOYSA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanoic acid
CID 82143396
1-(2-oxopropyl)-3-phenylmethoxypyridin-2-one
CID 135225818
tert-butyl 2-(2-phenylmethoxyphenyl)prop-2-enoate
CID 174495508
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
1-(3-aminopropyl)-3-phenylmethoxypyridin-2-one
CID 52921436
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylate
CID 70326272
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
CID 23209941
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate (CID 67658914) is tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1cccn(CCc2ccccc2OCc2ccccc2)c1=O.
What is the InChIKey of tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate?
The InChIKey is XLKPUNBRNUVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2,3)30-24(28)21-13-9-16-26(23(21)27)17-15-20-12-7-8-14-22(20)29-18-19-10-5-4-6-11-19/h4-14,16H,15,17-18H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate?
tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 67658914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).