methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate

C36H30NO3P — CID 132968841

IUPACmethyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(C(=O)Nc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30NO3P/c1-40-36(39)33(27-28-17-7-2-8-18-28)34(35(38)37-29-19-9-3-10-20-29)41(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-27H,1H3,(H,37,38)/b33-27+
InChIKeyFXVSGMINTDVDRY-MUGXBBEHSA-N
MW555.61 g/mol
LogP6.05
Rot. Bonds8

About methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate

methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 132968841) has the molecular formula C36H30NO3P and a molecular weight of 555.61 g/mol. Its IUPAC name is methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

Compound Namemethyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate
PubChem CID132968841
Molecular FormulaC36H30NO3P
Molecular Weight555.61 g/mol
Exact Mass555.20
IUPAC Namemethyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(C(=O)Nc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30NO3P/c1-40-36(39)33(27-28-17-7-2-8-18-28)34(35(38)37-29-19-9-3-10-20-29)41(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-27H,1H3,(H,37,38)/b33-27+
InChIKeyFXVSGMINTDVDRY-MUGXBBEHSA-N
XLogP6.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 56.05
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

methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 15259056
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate
CID 13431000
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
(Z)-2-methoxy-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 56968197
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate
CID 2188759

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate?
The IUPAC name of methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate (CID 132968841) is methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate.
What is the SMILES notation for methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate?
The canonical SMILES for methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate is COC(=O)/C(=C/c1ccccc1)C(C(=O)Nc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate?
The InChIKey is FXVSGMINTDVDRY-MUGXBBEHSA-N. The full InChI is InChI=1S/C36H30NO3P/c1-40-36(39)33(27-28-17-7-2-8-18-28)34(35(38)37-29-19-9-3-10-20-29)41(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-27H,1H3,(H,37,38)/b33-27+.
What are the key properties of methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate?
methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 555.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 132968841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).