[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate

C54H84O4 — CID 15044551

IUPAC[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C54H84O4/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-45-56-47(3)48-37-43-53(44-38-48)58-54(55)51-35-33-49(34-36-51)50-39-41-52(42-40-50)57-46-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h33-44,47H,4-32,45-46H2,1-3H3
InChIKeyFWFDMRYGSYTLNC-UHFFFAOYSA-N
MW797.26 g/mol
LogP17.38
Rot. Bonds37

About [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate

[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate (PubChem CID 15044551) has the molecular formula C54H84O4 and a molecular weight of 797.26 g/mol. Its IUPAC name is [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
PubChem CID15044551
Molecular FormulaC54H84O4
Molecular Weight797.26 g/mol
Exact Mass796.64
IUPAC Name[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C54H84O4/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-45-56-47(3)48-37-43-53(44-38-48)58-54(55)51-35-33-49(34-36-51)50-39-41-52(42-40-50)57-46-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h33-44,47H,4-32,45-46H2,1-3H3
InChIKeyFWFDMRYGSYTLNC-UHFFFAOYSA-N
XLogP17.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.26
LogP ≤ 517.38
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-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522

Frequently Asked Questions

What is the IUPAC name of [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate?
The IUPAC name of [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate (CID 15044551) is [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate.
What is the SMILES notation for [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate?
The canonical SMILES for [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate is CCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate?
The InChIKey is FWFDMRYGSYTLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84O4/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-45-56-47(3)48-37-43-53(44-38-48)58-54(55)51-35-33-49(34-36-51)50-39-41-52(42-40-50)57-46-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h33-44,47H,4-32,45-46H2,1-3H3.
What are the key properties of [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate?
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate has a molecular weight of 797.26 g/mol, XLogP of 17.38, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate is sourced from PubChem (CID 15044551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).