(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate

C53H82O3 — CID 67923120

IUPAC(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CCC)CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C53H82O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-44-55-45(4)46-32-34-48(35-33-46)49-36-38-51(39-37-49)53(54)56-52-42-40-50(41-43-52)47(30-7-3)31-28-26-13-11-9-6-2/h32-43,45,47H,5-31,44H2,1-4H3
InChIKeyYENGHKLJIJKSCW-UHFFFAOYSA-N
MW767.24 g/mol
LogP17.33
Rot. Bonds34

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

(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate (PubChem CID 67923120) has the molecular formula C53H82O3 and a molecular weight of 767.24 g/mol. Its IUPAC name is (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
PubChem CID67923120
Molecular FormulaC53H82O3
Molecular Weight767.24 g/mol
Exact Mass766.63
IUPAC Name(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CCC)CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C53H82O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-44-55-45(4)46-32-34-48(35-33-46)49-36-38-51(39-37-49)53(54)56-52-42-40-50(41-43-52)47(30-7-3)31-28-26-13-11-9-6-2/h32-43,45,47H,5-31,44H2,1-4H3
InChIKeyYENGHKLJIJKSCW-UHFFFAOYSA-N
XLogP17.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.24
LogP ≤ 517.33
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-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-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
CID 54429782
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
CID 57239550
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194

Frequently Asked Questions

What is the IUPAC name of (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate?
The IUPAC name of (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate (CID 67923120) is (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate.
What is the SMILES notation for (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate?
The canonical SMILES for (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate is CCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(C(CCC)CCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate?
The InChIKey is YENGHKLJIJKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-44-55-45(4)46-32-34-48(35-33-46)49-36-38-51(39-37-49)53(54)56-52-42-40-50(41-43-52)47(30-7-3)31-28-26-13-11-9-6-2/h32-43,45,47H,5-31,44H2,1-4H3.
What are the key properties of (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate?
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate has a molecular weight of 767.24 g/mol, XLogP of 17.33, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate is sourced from PubChem (CID 67923120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).