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

C35H46O3 — CID 102137820

IUPAC[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O3/c1-4-6-8-10-11-13-15-29-16-18-30(19-17-29)31-20-24-34(25-21-31)38-35(36)32-22-26-33(27-23-32)37-28(3)14-12-9-7-5-2/h16-28H,4-15H2,1-3H3/t28-/m0/s1
InChIKeyVFMLMZVQMQPDRR-NDEPHWFRSA-N
MW514.75 g/mol
LogP10.21
Rot. Bonds17

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

[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (PubChem CID 102137820) has the molecular formula C35H46O3 and a molecular weight of 514.75 g/mol. Its IUPAC name is [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
PubChem CID102137820
Molecular FormulaC35H46O3
Molecular Weight514.75 g/mol
Exact Mass514.34
IUPAC Name[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O3/c1-4-6-8-10-11-13-15-29-16-18-30(19-17-29)31-20-24-34(25-21-31)38-35(36)32-22-26-33(27-23-32)37-28(3)14-12-9-7-5-2/h16-28H,4-15H2,1-3H3/t28-/m0/s1
InChIKeyVFMLMZVQMQPDRR-NDEPHWFRSA-N
XLogP10.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
CID 67843623
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
CID 157472710
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933

Frequently Asked Questions

What is the IUPAC name of [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (CID 102137820) is [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is CCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The InChIKey is VFMLMZVQMQPDRR-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H46O3/c1-4-6-8-10-11-13-15-29-16-18-30(19-17-29)31-20-24-34(25-21-31)38-35(36)32-22-26-33(27-23-32)37-28(3)14-12-9-7-5-2/h16-28H,4-15H2,1-3H3/t28-/m0/s1.
What are the key properties of [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate has a molecular weight of 514.75 g/mol, XLogP of 10.21, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 102137820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).