tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate

C18H18N2O5 — CID 59853007

IUPACtert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-18(2,3)25-17(21)9-4-13-12-19-11-10-16(13)24-15-7-5-14(6-8-15)20(22)23/h4-12H,1-3H3/b9-4+
InChIKeyVIAUZGBRWCMAPX-RUDMXATFSA-N
MW342.35 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate

tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate (PubChem CID 59853007) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate
PubChem CID59853007
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nametert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-18(2,3)25-17(21)9-4-13-12-19-11-10-16(13)24-15-7-5-14(6-8-15)20(22)23/h4-12H,1-3H3/b9-4+
InChIKeyVIAUZGBRWCMAPX-RUDMXATFSA-N
XLogP4.14
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;3-iodo-4-(4-nitrophenoxy)pyridine
CID 91494066
3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 66917538
tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate
CID 176805240
4-(4-nitrophenoxy)-3-prop-1-ynylpyridine
CID 59853032
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
CID 163323137
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-pyrazin-2-ylprop-2-enoate
CID 72519066

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate (CID 59853007) is tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate?
The InChIKey is VIAUZGBRWCMAPX-RUDMXATFSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-18(2,3)25-17(21)9-4-13-12-19-11-10-16(13)24-15-7-5-14(6-8-15)20(22)23/h4-12H,1-3H3/b9-4+.
What are the key properties of tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate?
tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate has a molecular weight of 342.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 59853007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).