ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate

C16H22NO5P — CID 68912357

IUPACethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate
SMILESCCOC(=O)/C(=C/CP(C)(=O)OCC)NC(=O)c1ccccc1
InChIInChI=1S/C16H22NO5P/c1-4-21-16(19)14(11-12-23(3,20)22-5-2)17-15(18)13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3,(H,17,18)/b14-11-
InChIKeyZGAAATCHJRRJAG-KAMYIIQDSA-N
MW339.33 g/mol
LogP2.81
Rot. Bonds8

About ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate

ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate (PubChem CID 68912357) has the molecular formula C16H22NO5P and a molecular weight of 339.33 g/mol. Its IUPAC name is ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate
PubChem CID68912357
Molecular FormulaC16H22NO5P
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Nameethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate
SMILESCCOC(=O)/C(=C/CP(C)(=O)OCC)NC(=O)c1ccccc1
InChIInChI=1S/C16H22NO5P/c1-4-21-16(19)14(11-12-23(3,20)22-5-2)17-15(18)13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3,(H,17,18)/b14-11-
InChIKeyZGAAATCHJRRJAG-KAMYIIQDSA-N
XLogP2.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-2-benzamido-4-[methoxy(methyl)phosphoryl]but-2-enoate
CID 68913158
ethyl 2-benzamidohex-2-enoate
CID 54135301
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
ethyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 4038214
(Z)-2-benzamido-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
CID 68981682
ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 54689780
ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
CID 12904300
ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate
CID 54679380
ethyl (Z)-2-(diethoxyphosphorylamino)pent-2-enoate
CID 12904293
ethyl (E)-2-(diphenylphosphorylamino)hex-2-enoate
CID 12904304
N-diethoxyphosphinothioylbenzamide
CID 131847254
benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate
CID 58106079

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate (CID 68912357) is ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate is CCOC(=O)/C(=C/CP(C)(=O)OCC)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate?
The InChIKey is ZGAAATCHJRRJAG-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H22NO5P/c1-4-21-16(19)14(11-12-23(3,20)22-5-2)17-15(18)13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3,(H,17,18)/b14-11-.
What are the key properties of ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate?
ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate has a molecular weight of 339.33 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate is sourced from PubChem (CID 68912357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).