cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate

C22H21ClF5O5P — CID 152827269

IUPACcyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate
SMILESC[C@H](CP(=O)(Oc1ccc(Cl)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1
InChIInChI=1S/C22H21ClF5O5P/c1-12(22(29)31-14-5-3-2-4-6-14)11-34(30,32-15-9-7-13(23)8-10-15)33-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,12,14H,2-6,11H2,1H3/t12-,34?/m1/s1
InChIKeySVIJUCAWUVXGKC-AGQYVJBWSA-N
MW526.82 g/mol
LogP7.20
Rot. Bonds8

About cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate

cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate (PubChem CID 152827269) has the molecular formula C22H21ClF5O5P and a molecular weight of 526.82 g/mol. Its IUPAC name is cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate
PubChem CID152827269
Molecular FormulaC22H21ClF5O5P
Molecular Weight526.82 g/mol
Exact Mass526.07
IUPAC Namecyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate
SMILESC[C@H](CP(=O)(Oc1ccc(Cl)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1
InChIInChI=1S/C22H21ClF5O5P/c1-12(22(29)31-14-5-3-2-4-6-14)11-34(30,32-15-9-7-13(23)8-10-15)33-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,12,14H,2-6,11H2,1H3/t12-,34?/m1/s1
InChIKeySVIJUCAWUVXGKC-AGQYVJBWSA-N
XLogP7.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate 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 cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate?
The IUPAC name of cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate (CID 152827269) is cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate.
What is the SMILES notation for cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate?
The canonical SMILES for cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate is C[C@H](CP(=O)(Oc1ccc(Cl)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate?
The InChIKey is SVIJUCAWUVXGKC-AGQYVJBWSA-N. The full InChI is InChI=1S/C22H21ClF5O5P/c1-12(22(29)31-14-5-3-2-4-6-14)11-34(30,32-15-9-7-13(23)8-10-15)33-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,12,14H,2-6,11H2,1H3/t12-,34?/m1/s1.
What are the key properties of cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate?
cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate has a molecular weight of 526.82 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-3-[(4-chlorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 152827269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).