phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate

C23H26F3NO4 — CID 69458645

IUPACphenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate
SMILESCN(C)CC1CCCCC1(O)c1c(C(F)(F)F)ccc(C(=O)Oc2ccccc2)c1O
InChIInChI=1S/C23H26F3NO4/c1-27(2)14-15-8-6-7-13-22(15,30)19-18(23(24,25)26)12-11-17(20(19)28)21(29)31-16-9-4-3-5-10-16/h3-5,9-12,15,28,30H,6-8,13-14H2,1-2H3
InChIKeyUVBAUUXDZCQLOF-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.57
Rot. Bonds5

About phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate

phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate (PubChem CID 69458645) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate
PubChem CID69458645
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Namephenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate
SMILESCN(C)CC1CCCCC1(O)c1c(C(F)(F)F)ccc(C(=O)Oc2ccccc2)c1O
InChIInChI=1S/C23H26F3NO4/c1-27(2)14-15-8-6-7-13-22(15,30)19-18(23(24,25)26)12-11-17(20(19)28)21(29)31-16-9-4-3-5-10-16/h3-5,9-12,15,28,30H,6-8,13-14H2,1-2H3
InChIKeyUVBAUUXDZCQLOF-UHFFFAOYSA-N
XLogP4.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate (CID 69458645) is phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate is CN(C)CC1CCCCC1(O)c1c(C(F)(F)F)ccc(C(=O)Oc2ccccc2)c1O.
What is the InChIKey of phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate?
The InChIKey is UVBAUUXDZCQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-27(2)14-15-8-6-7-13-22(15,30)19-18(23(24,25)26)12-11-17(20(19)28)21(29)31-16-9-4-3-5-10-16/h3-5,9-12,15,28,30H,6-8,13-14H2,1-2H3.
What are the key properties of phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate?
phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate has a molecular weight of 437.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-2-hydroxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 69458645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).