methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate

C28H25O2P — CID 44721250

IUPACmethyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCOC(=O)C(Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O2P/c1-30-28(29)27(22-23-14-6-2-7-15-23)31(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,22H2,1H3
InChIKeyYVRCHXOPKRUNCK-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.57
Rot. Bonds6

About methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate

methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 44721250) has the molecular formula C28H25O2P and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID44721250
Molecular FormulaC28H25O2P
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Namemethyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCOC(=O)C(Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O2P/c1-30-28(29)27(22-23-14-6-2-7-15-23)31(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,22H2,1H3
InChIKeyYVRCHXOPKRUNCK-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl 2-benzylprop-2-enoate
CID 575761
CID 172801156
CID 172801156
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
1-[methoxy(phenyl)phosphoryl]-2-phenylethanone
CID 86255472
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
CID 174801501
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10874621
carbon dioxide;methyl 2-phenylacetate
CID 159198536

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 44721250) is methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate is COC(=O)C(Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is YVRCHXOPKRUNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25O2P/c1-30-28(29)27(22-23-14-6-2-7-15-23)31(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,22H2,1H3.
What are the key properties of methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 424.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 44721250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).