[1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid

C20H22F3O4P — CID 156555942

IUPAC[1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid
SMILESCC(C)c1cc(C2CCc3cc(OCP(O)O)cc(C(F)(F)F)c32)ccc1O
InChIInChI=1S/C20H22F3O4P/c1-11(2)16-8-12(4-6-18(16)24)15-5-3-13-7-14(27-10-28(25)26)9-17(19(13)15)20(21,22)23/h4,6-9,11,15,24-26H,3,5,10H2,1-2H3
InChIKeyWGMAUHUOIBIYBX-UHFFFAOYSA-N
MW414.36 g/mol
LogP5.25
Rot. Bonds5

About [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid

[1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid (PubChem CID 156555942) has the molecular formula C20H22F3O4P and a molecular weight of 414.36 g/mol. Its IUPAC name is [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid.

Molecular Properties

Compound Name[1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid
PubChem CID156555942
Molecular FormulaC20H22F3O4P
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Name[1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid
SMILESCC(C)c1cc(C2CCc3cc(OCP(O)O)cc(C(F)(F)F)c32)ccc1O
InChIInChI=1S/C20H22F3O4P/c1-11(2)16-8-12(4-6-18(16)24)15-5-3-13-7-14(27-10-28(25)26)9-17(19(13)15)20(21,22)23/h4,6-9,11,15,24-26H,3,5,10H2,1-2H3
InChIKeyWGMAUHUOIBIYBX-UHFFFAOYSA-N
XLogP5.25
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid?
The IUPAC name of [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid (CID 156555942) is [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid.
What is the SMILES notation for [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid?
The canonical SMILES for [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid is CC(C)c1cc(C2CCc3cc(OCP(O)O)cc(C(F)(F)F)c32)ccc1O.
What is the InChIKey of [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid?
The InChIKey is WGMAUHUOIBIYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3O4P/c1-11(2)16-8-12(4-6-18(16)24)15-5-3-13-7-14(27-10-28(25)26)9-17(19(13)15)20(21,22)23/h4,6-9,11,15,24-26H,3,5,10H2,1-2H3.
What are the key properties of [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid?
[1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid has a molecular weight of 414.36 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid is sourced from PubChem (CID 156555942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).