(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate

C23H28O5 — CID 101128329

IUPAC(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
SMILESCCC(=O)OCCCCCCc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H28O5/c1-3-22(24)27-17-7-5-4-6-8-18-9-11-19(12-10-18)23(25)28-21-15-13-20(26-2)14-16-21/h9-16H,3-8,17H2,1-2H3
InChIKeyYDIPYMJWYSKZFU-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.97
Rot. Bonds11

About (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate

(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate (PubChem CID 101128329) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
PubChem CID101128329
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
SMILESCCC(=O)OCCCCCCc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H28O5/c1-3-22(24)27-17-7-5-4-6-8-18-9-11-19(12-10-18)23(25)28-21-15-13-20(26-2)14-16-21/h9-16H,3-8,17H2,1-2H3
InChIKeyYDIPYMJWYSKZFU-UHFFFAOYSA-N
XLogP4.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.97
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-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 59197112

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate?
The IUPAC name of (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate (CID 101128329) is (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate is CCC(=O)OCCCCCCc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate?
The InChIKey is YDIPYMJWYSKZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-22(24)27-17-7-5-4-6-8-18-9-11-19(12-10-18)23(25)28-21-15-13-20(26-2)14-16-21/h9-16H,3-8,17H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate?
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate has a molecular weight of 384.47 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate is sourced from PubChem (CID 101128329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).