ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate

C24H28NO8P — CID 13309586

IUPACethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate
SMILESCCOC(=O)CN(/C=C(\C(C)=O)C(=O)OCC)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H28NO8P/c1-4-30-23(27)17-25(16-22(19(3)26)24(28)31-5-2)18-34(29,32-20-12-8-6-9-13-20)33-21-14-10-7-11-15-21/h6-16H,4-5,17-18H2,1-3H3/b22-16+
InChIKeyIHXKBVGYTWSNQU-CJLVFECKSA-N
MW489.46 g/mol
LogP4.20
Rot. Bonds13

About ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate

ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate (PubChem CID 13309586) has the molecular formula C24H28NO8P and a molecular weight of 489.46 g/mol. Its IUPAC name is ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate
PubChem CID13309586
Molecular FormulaC24H28NO8P
Molecular Weight489.46 g/mol
Exact Mass489.16
IUPAC Nameethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate
SMILESCCOC(=O)CN(/C=C(\C(C)=O)C(=O)OCC)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H28NO8P/c1-4-30-23(27)17-25(16-22(19(3)26)24(28)31-5-2)18-34(29,32-20-12-8-6-9-13-20)33-21-14-10-7-11-15-21/h6-16H,4-5,17-18H2,1-3H3/b22-16+
InChIKeyIHXKBVGYTWSNQU-CJLVFECKSA-N
XLogP4.20
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[benzylsulfanylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791029
ethyl 2-[benzylsulfinylcarbonyl(diphenoxyphosphorylmethyl)amino]acetate
CID 12791031
methyl 2-[formyl-[[methoxy(phenoxy)phosphoryl]methyl]amino]acetate
CID 88710449
ethyl 2-[benzylsulfanylcarbonyl-[bis(4-chlorophenoxy)phosphorylmethyl]amino]acetate
CID 12791036
2-[formyl-[[methoxy(phenoxy)phosphoryl]methyl]amino]acetic acid
CID 88709753
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
CID 12791037
ethyl 2-[benzylsulfonylcarbonyl-[bis(4-methoxyphenoxy)phosphorylmethyl]amino]acetate
CID 12791059
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[[amino(phenoxy)phosphoryl]amino]acetate
CID 156841904
ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
CID 3479317
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate (CID 13309586) is ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate is CCOC(=O)CN(/C=C(\C(C)=O)C(=O)OCC)CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate?
The InChIKey is IHXKBVGYTWSNQU-CJLVFECKSA-N. The full InChI is InChI=1S/C24H28NO8P/c1-4-30-23(27)17-25(16-22(19(3)26)24(28)31-5-2)18-34(29,32-20-12-8-6-9-13-20)33-21-14-10-7-11-15-21/h6-16H,4-5,17-18H2,1-3H3/b22-16+.
What are the key properties of ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate?
ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate has a molecular weight of 489.46 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[diphenoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]methylidene]-3-oxobutanoate is sourced from PubChem (CID 13309586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).