icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate

C37H56O4 — CID 139684862

IUPACicosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C37H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-40-37(39)36-28-26-35(27-29-36)34-24-22-33(23-25-34)31(2)41-32(3)38/h22-29,31H,4-21,30H2,1-3H3
InChIKeyCAJQUCUMBNBEGH-UHFFFAOYSA-N
MW564.85 g/mol
LogP11.18
Rot. Bonds23

About icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate

icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate (PubChem CID 139684862) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate.

Molecular Properties

Compound Nameicosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
PubChem CID139684862
Molecular FormulaC37H56O4
Molecular Weight564.85 g/mol
Exact Mass564.42
IUPAC Nameicosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C37H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-40-37(39)36-28-26-35(27-29-36)34-24-22-33(23-25-34)31(2)41-32(3)38/h22-29,31H,4-21,30H2,1-3H3
InChIKeyCAJQUCUMBNBEGH-UHFFFAOYSA-N
XLogP11.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684856
dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14549128
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
CID 139683062
triacontyl 4-methylbenzoate
CID 151561667
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359

Frequently Asked Questions

What is the IUPAC name of icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
The IUPAC name of icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate (CID 139684862) is icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate.
What is the SMILES notation for icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
The canonical SMILES for icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)OC(C)=O)cc2)cc1.
What is the InChIKey of icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
The InChIKey is CAJQUCUMBNBEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-40-37(39)36-28-26-35(27-29-36)34-24-22-33(23-25-34)31(2)41-32(3)38/h22-29,31H,4-21,30H2,1-3H3.
What are the key properties of icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate has a molecular weight of 564.85 g/mol, XLogP of 11.18, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate is sourced from PubChem (CID 139684862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).