[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate

C36H32F6O6 — CID 20730194

IUPAC[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCOc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(OC(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C36H32F6O6/c1-23(44)47-30-17-9-25(10-18-30)33(2,21-4-22-43)26-11-19-31(20-12-26)48-32(45)24-5-7-27(8-6-24)34(35(37,38)39,36(40,41)42)28-13-15-29(46-3)16-14-28/h5-20,43H,4,21-22H2,1-3H3
InChIKeyOHWNDSNTWQOSBX-UHFFFAOYSA-N
MW674.63 g/mol
LogP8.33
Rot. Bonds11

About [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate

[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate (PubChem CID 20730194) has the molecular formula C36H32F6O6 and a molecular weight of 674.63 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Name[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
PubChem CID20730194
Molecular FormulaC36H32F6O6
Molecular Weight674.63 g/mol
Exact Mass674.21
IUPAC Name[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCOc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(OC(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C36H32F6O6/c1-23(44)47-30-17-9-25(10-18-30)33(2,21-4-22-43)26-11-19-31(20-12-26)48-32(45)24-5-7-27(8-6-24)34(35(37,38)39,36(40,41)42)28-13-15-29(46-3)16-14-28/h5-20,43H,4,21-22H2,1-3H3
InChIKeyOHWNDSNTWQOSBX-UHFFFAOYSA-N
XLogP8.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.63
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate with MolForge

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Related Compounds

4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
4-(4-Tert-butylphenoxymethyl)benzoic acid
CID 585049
Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485
4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
4'-(4-Hydroxybutoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661643
4'-(3-Hydroxypropoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661644
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-
CID 21118875
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118879

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
The IUPAC name of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate (CID 20730194) is [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate.
What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
The canonical SMILES for [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate is COc1ccc(C(c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(OC(C)=O)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
The InChIKey is OHWNDSNTWQOSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6O6/c1-23(44)47-30-17-9-25(10-18-30)33(2,21-4-22-43)26-11-19-31(20-12-26)48-32(45)24-5-7-27(8-6-24)34(35(37,38)39,36(40,41)42)28-13-15-29(46-3)16-14-28/h5-20,43H,4,21-22H2,1-3H3.
What are the key properties of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate?
[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate has a molecular weight of 674.63 g/mol, XLogP of 8.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 20730194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).