(4-hexoxybenzoyl) 4-hexoxybenzoate

C26H34O5 — CID 71407529

IUPAC(4-hexoxybenzoyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C26H34O5/c1-3-5-7-9-19-29-23-15-11-21(12-16-23)25(27)31-26(28)22-13-17-24(18-14-22)30-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyVZCILVRNCIGGOI-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.60
Rot. Bonds14

About (4-hexoxybenzoyl) 4-hexoxybenzoate

(4-hexoxybenzoyl) 4-hexoxybenzoate (PubChem CID 71407529) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (4-hexoxybenzoyl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(4-hexoxybenzoyl) 4-hexoxybenzoate
PubChem CID71407529
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(4-hexoxybenzoyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C26H34O5/c1-3-5-7-9-19-29-23-15-11-21(12-16-23)25(27)31-26(28)22-13-17-24(18-14-22)30-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyVZCILVRNCIGGOI-UHFFFAOYSA-N
XLogP6.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4-hexoxybenzoyl) 4-hexoxybenzoate 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-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
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520
2-methoxyethyl 4-decoxybenzoate
CID 54021370

Frequently Asked Questions

What is the IUPAC name of (4-hexoxybenzoyl) 4-hexoxybenzoate?
The IUPAC name of (4-hexoxybenzoyl) 4-hexoxybenzoate (CID 71407529) is (4-hexoxybenzoyl) 4-hexoxybenzoate.
What is the SMILES notation for (4-hexoxybenzoyl) 4-hexoxybenzoate?
The canonical SMILES for (4-hexoxybenzoyl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)OC(=O)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of (4-hexoxybenzoyl) 4-hexoxybenzoate?
The InChIKey is VZCILVRNCIGGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-3-5-7-9-19-29-23-15-11-21(12-16-23)25(27)31-26(28)22-13-17-24(18-14-22)30-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3.
What are the key properties of (4-hexoxybenzoyl) 4-hexoxybenzoate?
(4-hexoxybenzoyl) 4-hexoxybenzoate has a molecular weight of 426.55 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxybenzoyl) 4-hexoxybenzoate is sourced from PubChem (CID 71407529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).