[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

C33H40O6 — CID 102137825

IUPAC[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCOC(=O)CC)cc3)cc2)cc1
InChIInChI=1S/C33H40O6/c1-4-6-7-8-10-25(3)38-30-21-15-28(16-22-30)33(35)39-31-19-13-27(14-20-31)26-11-17-29(18-12-26)36-23-9-24-37-32(34)5-2/h11-22,25H,4-10,23-24H2,1-3H3/t25-/m0/s1
InChIKeyXFKPIHIQPRMLNU-VWLOTQADSA-N
MW532.68 g/mol
LogP8.03
Rot. Bonds16

About [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (PubChem CID 102137825) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
PubChem CID102137825
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Name[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCOC(=O)CC)cc3)cc2)cc1
InChIInChI=1S/C33H40O6/c1-4-6-7-8-10-25(3)38-30-21-15-28(16-22-30)33(35)39-31-19-13-27(14-20-31)26-11-17-29(18-12-26)36-23-9-24-37-32(34)5-2/h11-22,25H,4-10,23-24H2,1-3H3/t25-/m0/s1
InChIKeyXFKPIHIQPRMLNU-VWLOTQADSA-N
XLogP8.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
(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-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)propoxy]phenyl]phenyl] 4-octan-2-yloxybenzoate
CID 132515531
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate
CID 102420131

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (CID 102137825) is [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is CCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCOC(=O)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The InChIKey is XFKPIHIQPRMLNU-VWLOTQADSA-N. The full InChI is InChI=1S/C33H40O6/c1-4-6-7-8-10-25(3)38-30-21-15-28(16-22-30)33(35)39-31-19-13-27(14-20-31)26-11-17-29(18-12-26)36-23-9-24-37-32(34)5-2/h11-22,25H,4-10,23-24H2,1-3H3/t25-/m0/s1.
What are the key properties of [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate has a molecular weight of 532.68 g/mol, XLogP of 8.03, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 102137825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).