[4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate

C28H36F2O5 — CID 139687734

IUPAC[4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate
SMILESCCCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc([C@H](C(=O)OC(C)C)C(F)F)cc2)cc1
InChIInChI=1S/C28H36F2O5/c1-5-6-7-8-9-10-20(4)34-23-17-13-22(14-18-23)27(31)35-24-15-11-21(12-16-24)25(26(29)30)28(32)33-19(2)3/h11-20,25-26H,5-10H2,1-4H3/t20-,25-/m0/s1
InChIKeyFGJQWBOARCNTJQ-CPJSRVTESA-N
MW490.59 g/mol
LogP7.33
Rot. Bonds14

About [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate

[4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate (PubChem CID 139687734) has the molecular formula C28H36F2O5 and a molecular weight of 490.59 g/mol. Its IUPAC name is [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate
PubChem CID139687734
Molecular FormulaC28H36F2O5
Molecular Weight490.59 g/mol
Exact Mass490.25
IUPAC Name[4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate
SMILESCCCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc([C@H](C(=O)OC(C)C)C(F)F)cc2)cc1
InChIInChI=1S/C28H36F2O5/c1-5-6-7-8-9-10-20(4)34-23-17-13-22(14-18-23)27(31)35-24-15-11-21(12-16-24)25(26(29)30)28(32)33-19(2)3/h11-20,25-26H,5-10H2,1-4H3/t20-,25-/m0/s1
InChIKeyFGJQWBOARCNTJQ-CPJSRVTESA-N
XLogP7.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate
CID 139649994
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate?
The IUPAC name of [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate (CID 139687734) is [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate?
The canonical SMILES for [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate is CCCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc([C@H](C(=O)OC(C)C)C(F)F)cc2)cc1.
What is the InChIKey of [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate?
The InChIKey is FGJQWBOARCNTJQ-CPJSRVTESA-N. The full InChI is InChI=1S/C28H36F2O5/c1-5-6-7-8-9-10-20(4)34-23-17-13-22(14-18-23)27(31)35-24-15-11-21(12-16-24)25(26(29)30)28(32)33-19(2)3/h11-20,25-26H,5-10H2,1-4H3/t20-,25-/m0/s1.
What are the key properties of [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate?
[4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate has a molecular weight of 490.59 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate is sourced from PubChem (CID 139687734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).