(4-heptoxyphenyl) 4-propanoyloxybenzoate

C23H28O5 — CID 101317520

IUPAC(4-heptoxyphenyl) 4-propanoyloxybenzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)CC)cc2)cc1
InChIInChI=1S/C23H28O5/c1-3-5-6-7-8-17-26-19-13-15-21(16-14-19)28-23(25)18-9-11-20(12-10-18)27-22(24)4-2/h9-16H,3-8,17H2,1-2H3
InChIKeyOVTHENACVHBQRC-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.57
Rot. Bonds11

About (4-heptoxyphenyl) 4-propanoyloxybenzoate

(4-heptoxyphenyl) 4-propanoyloxybenzoate (PubChem CID 101317520) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (4-heptoxyphenyl) 4-propanoyloxybenzoate.

Molecular Properties

Compound Name(4-heptoxyphenyl) 4-propanoyloxybenzoate
PubChem CID101317520
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(4-heptoxyphenyl) 4-propanoyloxybenzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)CC)cc2)cc1
InChIInChI=1S/C23H28O5/c1-3-5-6-7-8-17-26-19-13-15-21(16-14-19)28-23(25)18-9-11-20(12-10-18)27-22(24)4-2/h9-16H,3-8,17H2,1-2H3
InChIKeyOVTHENACVHBQRC-UHFFFAOYSA-N
XLogP5.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
(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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of (4-heptoxyphenyl) 4-propanoyloxybenzoate?
The IUPAC name of (4-heptoxyphenyl) 4-propanoyloxybenzoate (CID 101317520) is (4-heptoxyphenyl) 4-propanoyloxybenzoate.
What is the SMILES notation for (4-heptoxyphenyl) 4-propanoyloxybenzoate?
The canonical SMILES for (4-heptoxyphenyl) 4-propanoyloxybenzoate is CCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)CC)cc2)cc1.
What is the InChIKey of (4-heptoxyphenyl) 4-propanoyloxybenzoate?
The InChIKey is OVTHENACVHBQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-5-6-7-8-17-26-19-13-15-21(16-14-19)28-23(25)18-9-11-20(12-10-18)27-22(24)4-2/h9-16H,3-8,17H2,1-2H3.
What are the key properties of (4-heptoxyphenyl) 4-propanoyloxybenzoate?
(4-heptoxyphenyl) 4-propanoyloxybenzoate has a molecular weight of 384.47 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl) 4-propanoyloxybenzoate is sourced from PubChem (CID 101317520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).