phenyl 4-(4-undecoxyphenyl)benzoate

C30H36O3 — CID 23178776

IUPACphenyl 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H36O3/c1-2-3-4-5-6-7-8-9-13-24-32-28-22-20-26(21-23-28)25-16-18-27(19-17-25)30(31)33-29-14-11-10-12-15-29/h10-12,14-23H,2-9,13,24H2,1H3
InChIKeyWOZLBFWENWAHRH-UHFFFAOYSA-N
MW444.62 g/mol
LogP8.48
Rot. Bonds14

About phenyl 4-(4-undecoxyphenyl)benzoate

phenyl 4-(4-undecoxyphenyl)benzoate (PubChem CID 23178776) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is phenyl 4-(4-undecoxyphenyl)benzoate.

Molecular Properties

Compound Namephenyl 4-(4-undecoxyphenyl)benzoate
PubChem CID23178776
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Namephenyl 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H36O3/c1-2-3-4-5-6-7-8-9-13-24-32-28-22-20-26(21-23-28)25-16-18-27(19-17-25)30(31)33-29-14-11-10-12-15-29/h10-12,14-23H,2-9,13,24H2,1H3
InChIKeyWOZLBFWENWAHRH-UHFFFAOYSA-N
XLogP8.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 58.48
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'}

Analyze phenyl 4-(4-undecoxyphenyl)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

(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[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-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(4-undecoxyphenyl)benzoate?
The IUPAC name of phenyl 4-(4-undecoxyphenyl)benzoate (CID 23178776) is phenyl 4-(4-undecoxyphenyl)benzoate.
What is the SMILES notation for phenyl 4-(4-undecoxyphenyl)benzoate?
The canonical SMILES for phenyl 4-(4-undecoxyphenyl)benzoate is CCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 4-(4-undecoxyphenyl)benzoate?
The InChIKey is WOZLBFWENWAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-2-3-4-5-6-7-8-9-13-24-32-28-22-20-26(21-23-28)25-16-18-27(19-17-25)30(31)33-29-14-11-10-12-15-29/h10-12,14-23H,2-9,13,24H2,1H3.
What are the key properties of phenyl 4-(4-undecoxyphenyl)benzoate?
phenyl 4-(4-undecoxyphenyl)benzoate has a molecular weight of 444.62 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(4-undecoxyphenyl)benzoate is sourced from PubChem (CID 23178776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).