ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate

C14H17NO6 — CID 86617663

IUPACethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-3-20-14(16)7-5-11-4-6-12(21-9-8-19-2)10-13(11)15(17)18/h4-7,10H,3,8-9H2,1-2H3/b7-5+
InChIKeyQCYIRXPJFHHIAH-FNORWQNLSA-N
MW295.29 g/mol
LogP2.20
Rot. Bonds8

About ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate

ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate (PubChem CID 86617663) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
PubChem CID86617663
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-3-20-14(16)7-5-11-4-6-12(21-9-8-19-2)10-13(11)15(17)18/h4-7,10H,3,8-9H2,1-2H3/b7-5+
InChIKeyQCYIRXPJFHHIAH-FNORWQNLSA-N
XLogP2.20
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl (E)-3-[2-(cyclohexylmethoxy)-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617650
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 91436690
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840
ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617651
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
CID 134890281

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate (CID 86617663) is ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCCOC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate?
The InChIKey is QCYIRXPJFHHIAH-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-20-14(16)7-5-11-4-6-12(21-9-8-19-2)10-13(11)15(17)18/h4-7,10H,3,8-9H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate?
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate has a molecular weight of 295.29 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 86617663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).