(3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid

C17H19O4P — CID 39349136

IUPAC(3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid
SMILESCOC(=O)c1cccc(CP(=O)(O)CCc2ccccc2)c1
InChIInChI=1S/C17H19O4P/c1-21-17(18)16-9-5-8-15(12-16)13-22(19,20)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)
InChIKeyZKFAUIJHLOUKSC-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.49
Rot. Bonds6

About (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid

(3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid (PubChem CID 39349136) has the molecular formula C17H19O4P and a molecular weight of 318.31 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid
PubChem CID39349136
Molecular FormulaC17H19O4P
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Name(3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid
SMILESCOC(=O)c1cccc(CP(=O)(O)CCc2ccccc2)c1
InChIInChI=1S/C17H19O4P/c1-21-17(18)16-9-5-8-15(12-16)13-22(19,20)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)
InChIKeyZKFAUIJHLOUKSC-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-propylbenzoate
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methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid?
The IUPAC name of (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid (CID 39349136) is (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid is COC(=O)c1cccc(CP(=O)(O)CCc2ccccc2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid?
The InChIKey is ZKFAUIJHLOUKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O4P/c1-21-17(18)16-9-5-8-15(12-16)13-22(19,20)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20).
What are the key properties of (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid?
(3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid has a molecular weight of 318.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl-(2-phenylethyl)phosphinic acid is sourced from PubChem (CID 39349136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).