ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate

C20H24NO3P — CID 12904304

IUPACethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
SMILESCCC/C=C(/NP(=O)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H24NO3P/c1-3-5-16-19(20(22)24-4-2)21-25(23,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,3-5H2,1-2H3,(H,21,23)/b19-16+
InChIKeyUWDHVTHKXRLYLS-KNTRCKAVSA-N
MW357.39 g/mol
LogP3.75
Rot. Bonds8

About ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate

ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate (PubChem CID 12904304) has the molecular formula C20H24NO3P and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
PubChem CID12904304
Molecular FormulaC20H24NO3P
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Nameethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
SMILESCCC/C=C(/NP(=O)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H24NO3P/c1-3-5-16-19(20(22)24-4-2)21-25(23,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,3-5H2,1-2H3,(H,21,23)/b19-16+
InChIKeyUWDHVTHKXRLYLS-KNTRCKAVSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
CID 12904300
ethyl 2-benzamidohex-2-enoate
CID 54135301
ethyl (E)-2-phenylselanylhex-2-enoate
CID 12631119
ethyl (Z)-2-benzamido-4-[methoxy(methyl)phosphoryl]but-2-enoate
CID 68913158
ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate
CID 68912357
ethyl (Z)-2-(diethoxyphosphorylamino)pent-2-enoate
CID 12904293
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
ethyl 2-(benzylideneamino)hex-2-enoate
CID 54050285
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl 2-diphenylphosphorylbutanoate
CID 3289808
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate?
The IUPAC name of ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate (CID 12904304) is ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate.
What is the SMILES notation for ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate?
The canonical SMILES for ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate is CCC/C=C(/NP(=O)(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate?
The InChIKey is UWDHVTHKXRLYLS-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H24NO3P/c1-3-5-16-19(20(22)24-4-2)21-25(23,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,3-5H2,1-2H3,(H,21,23)/b19-16+.
What are the key properties of ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate?
ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate has a molecular weight of 357.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate is sourced from PubChem (CID 12904304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).