methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate

C27H21O2PS — CID 102107293

IUPACmethyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate
SMILESCOC(=O)C1=P(c2ccccc2)(c2cccs2)c2ccccc2C(c2ccccc2)=C1
InChIInChI=1S/C27H21O2PS/c1-29-27(28)25-19-23(20-11-4-2-5-12-20)22-15-8-9-16-24(22)30(25,26-17-10-18-31-26)21-13-6-3-7-14-21/h2-19H,1H3
InChIKeyRQZCJKPFRSQOLJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.83
Rot. Bonds4

About methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate

methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate (PubChem CID 102107293) has the molecular formula C27H21O2PS and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate
PubChem CID102107293
Molecular FormulaC27H21O2PS
Molecular Weight440.50 g/mol
Exact Mass440.10
IUPAC Namemethyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate
SMILESCOC(=O)C1=P(c2ccccc2)(c2cccs2)c2ccccc2C(c2ccccc2)=C1
InChIInChI=1S/C27H21O2PS/c1-29-27(28)25-19-23(20-11-4-2-5-12-20)22-15-8-9-16-24(22)30(25,26-17-10-18-31-26)21-13-6-3-7-14-21/h2-19H,1H3
InChIKeyRQZCJKPFRSQOLJ-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methoxyphenyl)-1,1-diphenylphosphinoline-2-carboxylate
CID 172879360
phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone
CID 51033139
methyl 2-bromo-6-phenylbenzoate
CID 13352656
dimethyl 1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarboxylate
CID 171562099
methyl 3-hydroxy-4-phenylthiophene-2-carboxylate
CID 54696198
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
methyl 2-isocyano-3-phenylbenzoate
CID 71497474
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
methyl 2-(1-phenylisoquinolin-4-yl)benzoate
CID 147957016
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
methyl 2-(2-phenyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100551629

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
The IUPAC name of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate (CID 102107293) is methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate.
What is the SMILES notation for methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
The canonical SMILES for methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate is COC(=O)C1=P(c2ccccc2)(c2cccs2)c2ccccc2C(c2ccccc2)=C1.
What is the InChIKey of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
The InChIKey is RQZCJKPFRSQOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21O2PS/c1-29-27(28)25-19-23(20-11-4-2-5-12-20)22-15-8-9-16-24(22)30(25,26-17-10-18-31-26)21-13-6-3-7-14-21/h2-19H,1H3.
What are the key properties of methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate?
methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-diphenyl-1-thiophen-2-ylphosphinoline-2-carboxylate is sourced from PubChem (CID 102107293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).