[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate

C29H40O6 — CID 143562432

IUPAC[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOC(=O)CC)cc2)cc1
InChIInChI=1S/C29H40O6/c1-3-5-6-7-10-21-32-25-15-13-24(14-16-25)29(31)35-27-19-17-26(18-20-27)33-22-11-8-9-12-23-34-28(30)4-2/h13-20H,3-12,21-23H2,1-2H3
InChIKeyKHYJRUNYOGQCRI-UHFFFAOYSA-N
MW484.63 g/mol
LogP7.15
Rot. Bonds18

About [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate

[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate (PubChem CID 143562432) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
PubChem CID143562432
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOC(=O)CC)cc2)cc1
InChIInChI=1S/C29H40O6/c1-3-5-6-7-10-21-32-25-15-13-24(14-16-25)29(31)35-27-19-17-26(18-20-27)33-22-11-8-9-12-23-34-28(30)4-2/h13-20H,3-12,21-23H2,1-2H3
InChIKeyKHYJRUNYOGQCRI-UHFFFAOYSA-N
XLogP7.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
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-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate 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-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(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
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650

Frequently Asked Questions

What is the IUPAC name of [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate (CID 143562432) is [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOC(=O)CC)cc2)cc1.
What is the InChIKey of [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate?
The InChIKey is KHYJRUNYOGQCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-3-5-6-7-10-21-32-25-15-13-24(14-16-25)29(31)35-27-19-17-26(18-20-27)33-22-11-8-9-12-23-34-28(30)4-2/h13-20H,3-12,21-23H2,1-2H3.
What are the key properties of [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate?
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate has a molecular weight of 484.63 g/mol, XLogP of 7.15, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 143562432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).