[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate

C35H44F2O4 — CID 139649994

IUPAC[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate
SMILESCCCCCCCC(C)Oc1ccc(-c2ccc(C(=O)Oc3ccc([C@@H](COCCCC)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C35H44F2O4/c1-4-6-8-9-10-11-26(3)40-31-20-16-28(17-21-31)27-12-14-30(15-13-27)35(38)41-32-22-18-29(19-23-32)33(34(36)37)25-39-24-7-5-2/h12-23,26,33-34H,4-11,24-25H2,1-3H3/t26?,33-/m1/s1
InChIKeyLBZYTWGWAVPQRB-NXDCZNQUSA-N
MW566.73 g/mol
LogP9.87
Rot. Bonds18

About [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate

[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate (PubChem CID 139649994) has the molecular formula C35H44F2O4 and a molecular weight of 566.73 g/mol. Its IUPAC name is [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate
PubChem CID139649994
Molecular FormulaC35H44F2O4
Molecular Weight566.73 g/mol
Exact Mass566.32
IUPAC Name[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate
SMILESCCCCCCCC(C)Oc1ccc(-c2ccc(C(=O)Oc3ccc([C@@H](COCCCC)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C35H44F2O4/c1-4-6-8-9-10-11-26(3)40-31-20-16-28(17-21-31)27-12-14-30(15-13-27)35(38)41-32-22-18-29(19-23-32)33(34(36)37)25-39-24-7-5-2/h12-23,26,33-34H,4-11,24-25H2,1-3H3/t26?,33-/m1/s1
InChIKeyLBZYTWGWAVPQRB-NXDCZNQUSA-N
XLogP9.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate with MolForge

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Related Compounds

[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate
CID 139687762
[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
CID 67785437
(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-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate
CID 139687731
[4-[(2R)-1,1-difluoro-3-oxo-3-propan-2-yloxypropan-2-yl]phenyl] 4-[(2S)-nonan-2-yl]oxybenzoate
CID 139687734
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate?
The IUPAC name of [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate (CID 139649994) is [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate?
The canonical SMILES for [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate is CCCCCCCC(C)Oc1ccc(-c2ccc(C(=O)Oc3ccc([C@@H](COCCCC)C(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate?
The InChIKey is LBZYTWGWAVPQRB-NXDCZNQUSA-N. The full InChI is InChI=1S/C35H44F2O4/c1-4-6-8-9-10-11-26(3)40-31-20-16-28(17-21-31)27-12-14-30(15-13-27)35(38)41-32-22-18-29(19-23-32)33(34(36)37)25-39-24-7-5-2/h12-23,26,33-34H,4-11,24-25H2,1-3H3/t26?,33-/m1/s1.
What are the key properties of [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate?
[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate has a molecular weight of 566.73 g/mol, XLogP of 9.87, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate is sourced from PubChem (CID 139649994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).