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

C25H26N2O6 — CID 67659574

IUPACtert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(CCc2cc([N+](=O)[O-])ccc2OCc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C25H26N2O6/c1-25(2,3)33-24(29)22-18(13-14-26-23(22)28)9-10-19-15-20(27(30)31)11-12-21(19)32-16-17-7-5-4-6-8-17/h4-8,11-15H,9-10,16H2,1-3H3,(H,26,28)
InChIKeyKVJRZANWJNPYJU-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.60
Rot. Bonds8

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

tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 67659574) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID67659574
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nametert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(CCc2cc([N+](=O)[O-])ccc2OCc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C25H26N2O6/c1-25(2,3)33-24(29)22-18(13-14-26-23(22)28)9-10-19-15-20(27(30)31)11-12-21(19)32-16-17-7-5-4-6-8-17/h4-8,11-15H,9-10,16H2,1-3H3,(H,26,28)
InChIKeyKVJRZANWJNPYJU-UHFFFAOYSA-N
XLogP4.60
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
CID 23209941
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205
N-(2-hydroxyethyl)-3-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]benzamide
CID 23209938
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
4-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 67659151
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one
CID 18973989
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate (CID 67659574) is tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate is CC(C)(C)OC(=O)c1c(CCc2cc([N+](=O)[O-])ccc2OCc2ccccc2)cc[nH]c1=O.
What is the InChIKey of tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is KVJRZANWJNPYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-25(2,3)33-24(29)22-18(13-14-26-23(22)28)9-10-19-15-20(27(30)31)11-12-21(19)32-16-17-7-5-4-6-8-17/h4-8,11-15H,9-10,16H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate?
tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67659574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).