ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate

C15H20NO7P — CID 5388588

IUPACethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H20NO7P/c1-4-21-15(17)14(24(20,22-5-2)23-6-3)11-12-7-9-13(10-8-12)16(18)19/h7-11H,4-6H2,1-3H3/b14-11+
InChIKeyXPCUBCCQTGICBN-SDNWHVSQSA-N
MW357.30 g/mol
LogP3.76
Rot. Bonds9

About ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate

ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 5388588) has the molecular formula C15H20NO7P and a molecular weight of 357.30 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate
PubChem CID5388588
Molecular FormulaC15H20NO7P
Molecular Weight357.30 g/mol
Exact Mass357.10
IUPAC Nameethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H20NO7P/c1-4-21-15(17)14(24(20,22-5-2)23-6-3)11-12-7-9-13(10-8-12)16(18)19/h7-11H,4-6H2,1-3H3/b14-11+
InChIKeyXPCUBCCQTGICBN-SDNWHVSQSA-N
XLogP3.76
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate (CID 5388588) is ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XPCUBCCQTGICBN-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H20NO7P/c1-4-21-15(17)14(24(20,22-5-2)23-6-3)11-12-7-9-13(10-8-12)16(18)19/h7-11H,4-6H2,1-3H3/b14-11+.
What are the key properties of ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate?
ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 357.30 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5388588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).