[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate

C44H42O10 — CID 67688092

IUPAC[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
SMILESO=C(OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C44H42O10/c45-41(33-13-5-3-6-14-33)51-31-10-2-1-9-29-49-37-21-17-35(18-22-37)43(47)53-39-25-27-40(28-26-39)54-44(48)36-19-23-38(24-20-36)50-30-11-12-32-52-42(46)34-15-7-4-8-16-34/h3-8,13-28H,1-2,9-12,29-32H2
InChIKeyYQYAKKPJEMVLCA-UHFFFAOYSA-N
MW730.81 g/mol
LogP8.94
Rot. Bonds20

About [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate

[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate (PubChem CID 67688092) has the molecular formula C44H42O10 and a molecular weight of 730.81 g/mol. Its IUPAC name is [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
PubChem CID67688092
Molecular FormulaC44H42O10
Molecular Weight730.81 g/mol
Exact Mass730.28
IUPAC Name[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
SMILESO=C(OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C44H42O10/c45-41(33-13-5-3-6-14-33)51-31-10-2-1-9-29-49-37-21-17-35(18-22-37)43(47)53-39-25-27-40(28-26-39)54-44(48)36-19-23-38(24-20-36)50-30-11-12-32-52-42(46)34-15-7-4-8-16-34/h3-8,13-28H,1-2,9-12,29-32H2
InChIKeyYQYAKKPJEMVLCA-UHFFFAOYSA-N
XLogP8.94
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate
CID 100957989
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate (CID 67688092) is [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate is O=C(OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate?
The InChIKey is YQYAKKPJEMVLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O10/c45-41(33-13-5-3-6-14-33)51-31-10-2-1-9-29-49-37-21-17-35(18-22-37)43(47)53-39-25-27-40(28-26-39)54-44(48)36-19-23-38(24-20-36)50-30-11-12-32-52-42(46)34-15-7-4-8-16-34/h3-8,13-28H,1-2,9-12,29-32H2.
What are the key properties of [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate?
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate has a molecular weight of 730.81 g/mol, XLogP of 8.94, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate is sourced from PubChem (CID 67688092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).