[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate

C34H44O4 — CID 67858794

IUPAC[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H44O4/c1-5-7-8-9-12-27(4)37-32-23-17-30(18-24-32)34(35)38-33-21-15-29(16-22-33)28-13-19-31(20-14-28)36-25-10-11-26(3)6-2/h13-24,26-27H,5-12,25H2,1-4H3/t26?,27-/m1/s1
InChIKeyNLRNWQIZXQOZBL-SSYAZFEXSA-N
MW516.72 g/mol
LogP9.52
Rot. Bonds16

About [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate

[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate (PubChem CID 67858794) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
PubChem CID67858794
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H44O4/c1-5-7-8-9-12-27(4)37-32-23-17-30(18-24-32)34(35)38-33-21-15-29(16-22-33)28-13-19-31(20-14-28)36-25-10-11-26(3)6-2/h13-24,26-27H,5-12,25H2,1-4H3/t26?,27-/m1/s1
InChIKeyNLRNWQIZXQOZBL-SSYAZFEXSA-N
XLogP9.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.52
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'}

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Related Compounds

(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-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate (CID 67858794) is [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate is CCCCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
The InChIKey is NLRNWQIZXQOZBL-SSYAZFEXSA-N. The full InChI is InChI=1S/C34H44O4/c1-5-7-8-9-12-27(4)37-32-23-17-30(18-24-32)34(35)38-33-21-15-29(16-22-33)28-13-19-31(20-14-28)36-25-10-11-26(3)6-2/h13-24,26-27H,5-12,25H2,1-4H3/t26?,27-/m1/s1.
What are the key properties of [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate has a molecular weight of 516.72 g/mol, XLogP of 9.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 67858794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).