ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate

C19H28NO6P — CID 86745092

IUPACethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate
SMILESCCOC(=O)C(/C=C(\Cc1ccccc1)CP(=O)(OCC)OCC)NC=O
InChIInChI=1S/C19H28NO6P/c1-4-24-19(22)18(20-15-21)13-17(12-16-10-8-7-9-11-16)14-27(23,25-5-2)26-6-3/h7-11,13,15,18H,4-6,12,14H2,1-3H3,(H,20,21)/b17-13+
InChIKeyODKWYRFYEHOQQC-GHRIWEEISA-N
MW397.41 g/mol
LogP3.10
Rot. Bonds13

About ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate

ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate (PubChem CID 86745092) has the molecular formula C19H28NO6P and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate
PubChem CID86745092
Molecular FormulaC19H28NO6P
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Nameethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate
SMILESCCOC(=O)C(/C=C(\Cc1ccccc1)CP(=O)(OCC)OCC)NC=O
InChIInChI=1S/C19H28NO6P/c1-4-24-19(22)18(20-15-21)13-17(12-16-10-8-7-9-11-16)14-27(23,25-5-2)26-6-3/h7-11,13,15,18H,4-6,12,14H2,1-3H3,(H,20,21)/b17-13+
InChIKeyODKWYRFYEHOQQC-GHRIWEEISA-N
XLogP3.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate?
The IUPAC name of ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate (CID 86745092) is ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate.
What is the SMILES notation for ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate?
The canonical SMILES for ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate is CCOC(=O)C(/C=C(\Cc1ccccc1)CP(=O)(OCC)OCC)NC=O.
What is the InChIKey of ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate?
The InChIKey is ODKWYRFYEHOQQC-GHRIWEEISA-N. The full InChI is InChI=1S/C19H28NO6P/c1-4-24-19(22)18(20-15-21)13-17(12-16-10-8-7-9-11-16)14-27(23,25-5-2)26-6-3/h7-11,13,15,18H,4-6,12,14H2,1-3H3,(H,20,21)/b17-13+.
What are the key properties of ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate?
ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate has a molecular weight of 397.41 g/mol, XLogP of 3.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-benzyl-5-diethoxyphosphoryl-2-formamidopent-3-enoate is sourced from PubChem (CID 86745092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).