(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate

C23H27F3O4 — CID 139665002

IUPAC(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
SMILESCCCCCCC(O)C(OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H27F3O4/c1-2-3-4-8-11-20(27)21(23(24,25)26)30-22(28)18-12-14-19(15-13-18)29-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20-21,27H,2-4,8,11,16H2,1H3
InChIKeyXZHRUOXWZGVWKW-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.68
Rot. Bonds11

About (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate

(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate (PubChem CID 139665002) has the molecular formula C23H27F3O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
PubChem CID139665002
Molecular FormulaC23H27F3O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
SMILESCCCCCCC(O)C(OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H27F3O4/c1-2-3-4-8-11-20(27)21(23(24,25)26)30-22(28)18-12-14-19(15-13-18)29-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20-21,27H,2-4,8,11,16H2,1H3
InChIKeyXZHRUOXWZGVWKW-UHFFFAOYSA-N
XLogP5.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
CID 139696533
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101002923
[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 139788473
[(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate
CID 139713674

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate (CID 139665002) is (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate is CCCCCCC(O)C(OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate?
The InChIKey is XZHRUOXWZGVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O4/c1-2-3-4-8-11-20(27)21(23(24,25)26)30-22(28)18-12-14-19(15-13-18)29-16-17-9-6-5-7-10-17/h5-7,9-10,12-15,20-21,27H,2-4,8,11,16H2,1H3.
What are the key properties of (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate?
(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate has a molecular weight of 424.46 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate is sourced from PubChem (CID 139665002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).