[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate

C41H58O6 — CID 67639962

IUPAC[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
SMILESO=C(Oc1ccc(OCCCCCCCCCCCO)cc1)c1ccc(-c2ccc(OCCCCCCCCCCCO)cc2)cc1
InChIInChI=1S/C41H58O6/c42-31-15-11-7-3-1-5-9-13-17-33-45-38-25-23-36(24-26-38)35-19-21-37(22-20-35)41(44)47-40-29-27-39(28-30-40)46-34-18-14-10-6-2-4-8-12-16-32-43/h19-30,42-43H,1-18,31-34H2
InChIKeyMRONWBFGCRISOU-UHFFFAOYSA-N
MW646.91 g/mol
LogP10.34
Rot. Bonds27

About [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate

[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate (PubChem CID 67639962) has the molecular formula C41H58O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
PubChem CID67639962
Molecular FormulaC41H58O6
Molecular Weight646.91 g/mol
Exact Mass646.42
IUPAC Name[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
SMILESO=C(Oc1ccc(OCCCCCCCCCCCO)cc1)c1ccc(-c2ccc(OCCCCCCCCCCCO)cc2)cc1
InChIInChI=1S/C41H58O6/c42-31-15-11-7-3-1-5-9-13-17-33-45-38-25-23-36(24-26-38)35-19-21-37(22-20-35)41(44)47-40-29-27-39(28-30-40)46-34-18-14-10-6-2-4-8-12-16-32-43/h19-30,42-43H,1-18,31-34H2
InChIKeyMRONWBFGCRISOU-UHFFFAOYSA-N
XLogP10.34
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)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

[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
[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
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate
CID 170242786
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776

Frequently Asked Questions

What is the IUPAC name of [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate?
The IUPAC name of [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate (CID 67639962) is [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate.
What is the SMILES notation for [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate?
The canonical SMILES for [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate is O=C(Oc1ccc(OCCCCCCCCCCCO)cc1)c1ccc(-c2ccc(OCCCCCCCCCCCO)cc2)cc1.
What is the InChIKey of [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate?
The InChIKey is MRONWBFGCRISOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O6/c42-31-15-11-7-3-1-5-9-13-17-33-45-38-25-23-36(24-26-38)35-19-21-37(22-20-35)41(44)47-40-29-27-39(28-30-40)46-34-18-14-10-6-2-4-8-12-16-32-43/h19-30,42-43H,1-18,31-34H2.
What are the key properties of [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate?
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate has a molecular weight of 646.91 g/mol, XLogP of 10.34, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate is sourced from PubChem (CID 67639962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).