[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate

C33H40O6 — CID 100939275

IUPAC[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H40O6/c1-3-5-7-8-9-11-25-37-29-18-14-27(15-19-29)33(35)39-31-22-20-30(21-23-31)38-32(34)26-12-16-28(17-13-26)36-24-10-6-4-2/h12-23H,3-11,24-25H2,1-2H3
InChIKeyPYPRXCWOTWCQPA-UHFFFAOYSA-N
MW532.68 g/mol
LogP8.43
Rot. Bonds17

About [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate

[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate (PubChem CID 100939275) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
PubChem CID100939275
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Name[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H40O6/c1-3-5-7-8-9-11-25-37-29-18-14-27(15-19-29)33(35)39-31-22-20-30(21-23-31)38-32(34)26-12-16-28(17-13-26)36-24-10-6-4-2/h12-23H,3-11,24-25H2,1-2H3
InChIKeyPYPRXCWOTWCQPA-UHFFFAOYSA-N
XLogP8.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 58.43
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'}

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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-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-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[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-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate?
The IUPAC name of [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate (CID 100939275) is [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate?
The InChIKey is PYPRXCWOTWCQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O6/c1-3-5-7-8-9-11-25-37-29-18-14-27(15-19-29)33(35)39-31-22-20-30(21-23-31)38-32(34)26-12-16-28(17-13-26)36-24-10-6-4-2/h12-23H,3-11,24-25H2,1-2H3.
What are the key properties of [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate?
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate has a molecular weight of 532.68 g/mol, XLogP of 8.43, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate is sourced from PubChem (CID 100939275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).