dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate

C24H21O4P — CID 102157207

IUPACdimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1P(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H21O4P/c1-27-23(25)21(24(26)28-2)17-18-11-9-10-16-22(18)29(19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-17H,1-2H3
InChIKeyXAGDLBSETMIYKU-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.17
Rot. Bonds6

About dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate

dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate (PubChem CID 102157207) has the molecular formula C24H21O4P and a molecular weight of 404.40 g/mol. Its IUPAC name is dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
PubChem CID102157207
Molecular FormulaC24H21O4P
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Namedimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccccc1P(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H21O4P/c1-27-23(25)21(24(26)28-2)17-18-11-9-10-16-22(18)29(19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-17H,1-2H3
InChIKeyXAGDLBSETMIYKU-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
CID 102157205
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate
CID 126622202
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
acetic acid;triphenylphosphane;hydrochloride
CID 87530977
propan-2-one;triphenylphosphane;hydrate
CID 118484852

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate (CID 102157207) is dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate is COC(=O)C(=Cc1ccccc1P(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate?
The InChIKey is XAGDLBSETMIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O4P/c1-27-23(25)21(24(26)28-2)17-18-11-9-10-16-22(18)29(19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-17H,1-2H3.
What are the key properties of dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate?
dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate has a molecular weight of 404.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate is sourced from PubChem (CID 102157207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).