[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate

C51H78O3 — CID 54429782

IUPAC[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccccc3C(CCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C51H78O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-25-29-42-53-43(4)44-38-40-48(41-39-44)54-51(52)47-36-34-46(35-37-47)50-33-28-27-32-49(50)45(30-7-3)31-26-24-13-11-9-6-2/h27-28,32-41,43,45H,5-26,29-31,42H2,1-4H3
InChIKeyWGQSYGCRPJRKML-UHFFFAOYSA-N
MW739.18 g/mol
LogP16.55
Rot. Bonds32

About [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate

[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate (PubChem CID 54429782) has the molecular formula C51H78O3 and a molecular weight of 739.18 g/mol. Its IUPAC name is [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate.

Molecular Properties

Compound Name[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
PubChem CID54429782
Molecular FormulaC51H78O3
Molecular Weight739.18 g/mol
Exact Mass738.60
IUPAC Name[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccccc3C(CCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C51H78O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-25-29-42-53-43(4)44-38-40-48(41-39-44)54-51(52)47-36-34-46(35-37-47)50-33-28-27-32-49(50)45(30-7-3)31-26-24-13-11-9-6-2/h27-28,32-41,43,45H,5-26,29-31,42H2,1-4H3
InChIKeyWGQSYGCRPJRKML-UHFFFAOYSA-N
XLogP16.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.18
LogP ≤ 516.55
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-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
CID 57239550

Frequently Asked Questions

What is the IUPAC name of [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate?
The IUPAC name of [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate (CID 54429782) is [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate.
What is the SMILES notation for [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate?
The canonical SMILES for [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate is CCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccccc3C(CCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate?
The InChIKey is WGQSYGCRPJRKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-25-29-42-53-43(4)44-38-40-48(41-39-44)54-51(52)47-36-34-46(35-37-47)50-33-28-27-32-49(50)45(30-7-3)31-26-24-13-11-9-6-2/h27-28,32-41,43,45H,5-26,29-31,42H2,1-4H3.
What are the key properties of [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate?
[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate has a molecular weight of 739.18 g/mol, XLogP of 16.55, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate is sourced from PubChem (CID 54429782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).