(4-butylphenyl) 4-(1-icosoxyethyl)benzoate

C39H62O3 — CID 56974231

IUPAC(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C39H62O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-41-34(3)36-27-29-37(30-28-36)39(40)42-38-31-25-35(26-32-38)24-7-5-2/h25-32,34H,4-24,33H2,1-3H3
InChIKeyPCGZUUVSDLGAON-UHFFFAOYSA-N
MW578.92 g/mol
LogP12.37
Rot. Bonds26

About (4-butylphenyl) 4-(1-icosoxyethyl)benzoate

(4-butylphenyl) 4-(1-icosoxyethyl)benzoate (PubChem CID 56974231) has the molecular formula C39H62O3 and a molecular weight of 578.92 g/mol. Its IUPAC name is (4-butylphenyl) 4-(1-icosoxyethyl)benzoate.

Molecular Properties

Compound Name(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
PubChem CID56974231
Molecular FormulaC39H62O3
Molecular Weight578.92 g/mol
Exact Mass578.47
IUPAC Name(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C39H62O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-41-34(3)36-27-29-37(30-28-36)39(40)42-38-31-25-35(26-32-38)24-7-5-2/h25-32,34H,4-24,33H2,1-3H3
InChIKeyPCGZUUVSDLGAON-UHFFFAOYSA-N
XLogP12.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 512.37
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-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
[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-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-(1-icosoxyethyl)benzoate?
The IUPAC name of (4-butylphenyl) 4-(1-icosoxyethyl)benzoate (CID 56974231) is (4-butylphenyl) 4-(1-icosoxyethyl)benzoate.
What is the SMILES notation for (4-butylphenyl) 4-(1-icosoxyethyl)benzoate?
The canonical SMILES for (4-butylphenyl) 4-(1-icosoxyethyl)benzoate is CCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1.
What is the InChIKey of (4-butylphenyl) 4-(1-icosoxyethyl)benzoate?
The InChIKey is PCGZUUVSDLGAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-41-34(3)36-27-29-37(30-28-36)39(40)42-38-31-25-35(26-32-38)24-7-5-2/h25-32,34H,4-24,33H2,1-3H3.
What are the key properties of (4-butylphenyl) 4-(1-icosoxyethyl)benzoate?
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate has a molecular weight of 578.92 g/mol, XLogP of 12.37, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-(1-icosoxyethyl)benzoate is sourced from PubChem (CID 56974231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).