methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate

C31H28NO4P — CID 13431000

IUPACmethyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCOC(=O)CCC(=O)C(C(=O)Nc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28NO4P/c1-36-29(34)23-22-28(33)30(31(35)32-24-14-6-2-7-15-24)37(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22-23H2,1H3,(H,32,35)
InChIKeyBBQDSNXWZROJIS-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.31
Rot. Bonds9

About methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate

methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate (PubChem CID 13431000) has the molecular formula C31H28NO4P and a molecular weight of 509.54 g/mol. Its IUPAC name is methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate.

Molecular Properties

Compound Namemethyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate
PubChem CID13431000
Molecular FormulaC31H28NO4P
Molecular Weight509.54 g/mol
Exact Mass509.18
IUPAC Namemethyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCOC(=O)CCC(=O)C(C(=O)Nc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28NO4P/c1-36-29(34)23-22-28(33)30(31(35)32-24-14-6-2-7-15-24)37(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22-23H2,1H3,(H,32,35)
InChIKeyBBQDSNXWZROJIS-UHFFFAOYSA-N
XLogP4.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-4-anilino-2-benzylidene-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoate
CID 132968841
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 15259056
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
potassium (3-methoxy-3-oxopropyl)-phenylphosphinate
CID 175322070
methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
CID 146120929
methyl 13-(phenylcarbamoyloxy)tridecanoate
CID 4152739
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
4-anilino-3,4-dioxobutanoic acid
CID 67355795
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819

Frequently Asked Questions

What is the IUPAC name of methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate?
The IUPAC name of methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate (CID 13431000) is methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate.
What is the SMILES notation for methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate?
The canonical SMILES for methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate is COC(=O)CCC(=O)C(C(=O)Nc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate?
The InChIKey is BBQDSNXWZROJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO4P/c1-36-29(34)23-22-28(33)30(31(35)32-24-14-6-2-7-15-24)37(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22-23H2,1H3,(H,32,35).
What are the key properties of methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate?
methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate has a molecular weight of 509.54 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-anilino-4,6-dioxo-5-(triphenyl-λ5-phosphanylidene)hexanoate is sourced from PubChem (CID 13431000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).