[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate

C34H44O3 — CID 102071960

IUPAC[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H44O3/c1-4-6-8-10-12-14-28-15-17-31(18-16-28)34(35)37-33-25-21-30(22-26-33)29-19-23-32(24-20-29)36-27(3)13-11-9-7-5-2/h15-27H,4-14H2,1-3H3/t27-/m0/s1
InChIKeyOHKDXRHJXIYRJZ-MHZLTWQESA-N
MW500.72 g/mol
LogP9.82
Rot. Bonds16

About [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate

[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate (PubChem CID 102071960) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
PubChem CID102071960
Molecular FormulaC34H44O3
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Name[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H44O3/c1-4-6-8-10-12-14-28-15-17-31(18-16-28)34(35)37-33-25-21-30(22-26-33)29-19-23-32(24-20-29)36-27(3)13-11-9-7-5-2/h15-27H,4-14H2,1-3H3/t27-/m0/s1
InChIKeyOHKDXRHJXIYRJZ-MHZLTWQESA-N
XLogP9.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 59.82
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-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[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-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate?
The IUPAC name of [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate (CID 102071960) is [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate.
What is the SMILES notation for [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate?
The canonical SMILES for [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate?
The InChIKey is OHKDXRHJXIYRJZ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H44O3/c1-4-6-8-10-12-14-28-15-17-31(18-16-28)34(35)37-33-25-21-30(22-26-33)29-19-23-32(24-20-29)36-27(3)13-11-9-7-5-2/h15-27H,4-14H2,1-3H3/t27-/m0/s1.
What are the key properties of [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate?
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate has a molecular weight of 500.72 g/mol, XLogP of 9.82, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate is sourced from PubChem (CID 102071960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).