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

C18H20NO3P — CID 12904300

IUPACethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
SMILESC/C=C(/NP(=O)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20NO3P/c1-3-17(18(20)22-4-2)19-23(21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h3,5-14H,4H2,1-2H3,(H,19,21)/b17-3+
InChIKeyXAIRSZYPNXECCE-IJUHEHPCSA-N
MW329.34 g/mol
LogP2.97
Rot. Bonds6

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

ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate (PubChem CID 12904300) has the molecular formula C18H20NO3P and a molecular weight of 329.34 g/mol. Its IUPAC name is ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
PubChem CID12904300
Molecular FormulaC18H20NO3P
Molecular Weight329.34 g/mol
Exact Mass329.12
IUPAC Nameethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
SMILESC/C=C(/NP(=O)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H20NO3P/c1-3-17(18(20)22-4-2)19-23(21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h3,5-14H,4H2,1-2H3,(H,19,21)/b17-3+
InChIKeyXAIRSZYPNXECCE-IJUHEHPCSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.97
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'}

Analyze ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
CID 12904304
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl 2-benzamidohex-2-enoate
CID 54135301
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 2-benzamido-4-methylpent-2-enoate
CID 174918416
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
CID 72543001
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate?
The IUPAC name of ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate (CID 12904300) is ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate is C/C=C(/NP(=O)(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate?
The InChIKey is XAIRSZYPNXECCE-IJUHEHPCSA-N. The full InChI is InChI=1S/C18H20NO3P/c1-3-17(18(20)22-4-2)19-23(21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h3,5-14H,4H2,1-2H3,(H,19,21)/b17-3+.
What are the key properties of ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate?
ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate has a molecular weight of 329.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate is sourced from PubChem (CID 12904300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).