dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate

C21H19O4P — CID 171562099

IUPACdimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC=CC(C(=O)OC)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O4P/c1-24-20(22)18-14-9-15-19(21(23)25-2)26(18,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-15H,1-2H3
InChIKeySLQWAPKFXSEXKC-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.63
Rot. Bonds4

About dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate

dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate (PubChem CID 171562099) has the molecular formula C21H19O4P and a molecular weight of 366.35 g/mol. Its IUPAC name is dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate
PubChem CID171562099
Molecular FormulaC21H19O4P
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Namedimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC=CC(C(=O)OC)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O4P/c1-24-20(22)18-14-9-15-19(21(23)25-2)26(18,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-15H,1-2H3
InChIKeySLQWAPKFXSEXKC-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 157228504
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methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate
CID 102107293
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methoxymethane;methyl benzoate
CID 90999424
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl hydrogen carbonate;phenol
CID 126664263
methyl 1-benzothiepine-2-carboxylate
CID 150598107
dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate
CID 139184791
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
The IUPAC name of dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate (CID 171562099) is dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
The canonical SMILES for dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate is COC(=O)C1=CC=CC(C(=O)OC)=P1(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
The InChIKey is SLQWAPKFXSEXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O4P/c1-24-20(22)18-14-9-15-19(21(23)25-2)26(18,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-15H,1-2H3.
What are the key properties of dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate?
dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate has a molecular weight of 366.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate is sourced from PubChem (CID 171562099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).