1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C21H22ClF3NO4P — CID 130228720

IUPAC1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccc(Cl)c(C(F)(F)F)c2)CC1C(=O)O
InChIInChI=1S/C21H22ClF3NO4P/c1-2-30-31(29)10-9-26(13-19(31)20(27)28)12-15-5-3-4-6-16(15)14-7-8-18(22)17(11-14)21(23,24)25/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,28)
InChIKeyISYVDPVMPSARQJ-UHFFFAOYSA-N
MW475.83 g/mol
LogP5.61
Rot. Bonds6

About 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 130228720) has the molecular formula C21H22ClF3NO4P and a molecular weight of 475.83 g/mol. Its IUPAC name is 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID130228720
Molecular FormulaC21H22ClF3NO4P
Molecular Weight475.83 g/mol
Exact Mass475.09
IUPAC Name1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESCCOP1(=O)CCN(Cc2ccccc2-c2ccc(Cl)c(C(F)(F)F)c2)CC1C(=O)O
InChIInChI=1S/C21H22ClF3NO4P/c1-2-30-31(29)10-9-26(13-19(31)20(27)28)12-15-5-3-4-6-16(15)14-7-8-18(22)17(11-14)21(23,24)25/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,28)
InChIKeyISYVDPVMPSARQJ-UHFFFAOYSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 130228720) is 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccccc2-c2ccc(Cl)c(C(F)(F)F)c2)CC1C(=O)O.
What is the InChIKey of 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is ISYVDPVMPSARQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3NO4P/c1-2-30-31(29)10-9-26(13-19(31)20(27)28)12-15-5-3-4-6-16(15)14-7-8-18(22)17(11-14)21(23,24)25/h3-8,11,19H,2,9-10,12-13H2,1H3,(H,27,28).
What are the key properties of 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 475.83 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-4-ethoxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 130228720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).