methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate

C29H25N2O3P — CID 15259056

IUPACmethyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
SMILES[H]/N=C(\C(=O)Nc1ccccc1)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N2O3P/c1-34-29(33)27(26(30)28(32)31-22-14-6-2-7-15-22)35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21,30H,1H3,(H,31,32)/b30-26-
InChIKeyXTZPQFXQDOJPIN-BXVZCJGGSA-N
MW480.50 g/mol
LogP3.98
Rot. Bonds7

About methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate

methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate (PubChem CID 15259056) has the molecular formula C29H25N2O3P and a molecular weight of 480.50 g/mol. Its IUPAC name is methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate.

Molecular Properties

Compound Namemethyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
PubChem CID15259056
Molecular FormulaC29H25N2O3P
Molecular Weight480.50 g/mol
Exact Mass480.16
IUPAC Namemethyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
SMILES[H]/N=C(\C(=O)Nc1ccccc1)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N2O3P/c1-34-29(33)27(26(30)28(32)31-22-14-6-2-7-15-22)35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21,30H,1H3,(H,31,32)/b30-26-
InChIKeyXTZPQFXQDOJPIN-BXVZCJGGSA-N
XLogP3.98
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate
CID 132968841
methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate
CID 13431000
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 100950017
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11318056
methyl (Z)-4-[4-[[(Z)-4-methoxy-2,3-dimethyl-4-oxobut-2-enoyl]amino]anilino]-2,3-dimethyl-4-oxobut-2-enoate
CID 134489536
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10874621

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The IUPAC name of methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate (CID 15259056) is methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate.
What is the SMILES notation for methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The canonical SMILES for methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate is [H]/N=C(\C(=O)Nc1ccccc1)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The InChIKey is XTZPQFXQDOJPIN-BXVZCJGGSA-N. The full InChI is InChI=1S/C29H25N2O3P/c1-34-29(33)27(26(30)28(32)31-22-14-6-2-7-15-22)35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21,30H,1H3,(H,31,32)/b30-26-.
What are the key properties of methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate has a molecular weight of 480.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate is sourced from PubChem (CID 15259056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).