ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate

C18H18N2O5 — CID 86673387

IUPACethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)c(Oc2ccc([N+](=O)[O-])cn2)c(C)c1
InChIInChI=1S/C18H18N2O5/c1-4-24-17(21)8-5-14-9-12(2)18(13(3)10-14)25-16-7-6-15(11-19-16)20(22)23/h5-11H,4H2,1-3H3/b8-5+
InChIKeyMLWXDLCMWDZMRG-VMPITWQZSA-N
MW342.35 g/mol
LogP3.98
Rot. Bonds6

About ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate

ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate (PubChem CID 86673387) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
PubChem CID86673387
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)c(Oc2ccc([N+](=O)[O-])cn2)c(C)c1
InChIInChI=1S/C18H18N2O5/c1-4-24-17(21)8-5-14-9-12(2)18(13(3)10-14)25-16-7-6-15(11-19-16)20(22)23/h5-11H,4H2,1-3H3/b8-5+
InChIKeyMLWXDLCMWDZMRG-VMPITWQZSA-N
XLogP3.98
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.98
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

2-(2,6-dimethylphenoxy)-5-nitropyridine
CID 12675956
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
CID 737857
ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
CID 70984993
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 140599240
ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate
CID 13237618
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate (CID 86673387) is ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C)c(Oc2ccc([N+](=O)[O-])cn2)c(C)c1.
What is the InChIKey of ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
The InChIKey is MLWXDLCMWDZMRG-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-24-17(21)8-5-14-9-12(2)18(13(3)10-14)25-16-7-6-15(11-19-16)20(22)23/h5-11H,4H2,1-3H3/b8-5+.
What are the key properties of ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate has a molecular weight of 342.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 86673387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).