[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate

C42H58O6 — CID 101367520

IUPAC[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C42H58O6/c1-3-5-7-9-11-13-15-17-19-33-45-37-25-21-35(22-26-37)41(43)47-39-29-31-40(32-30-39)48-42(44)36-23-27-38(28-24-36)46-34-20-18-16-14-12-10-8-6-4-2/h21-32H,3-20,33-34H2,1-2H3
InChIKeyLDKNRIZQNFCLTR-UHFFFAOYSA-N
MW658.92 g/mol
LogP11.94
Rot. Bonds26

About [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate

[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate (PubChem CID 101367520) has the molecular formula C42H58O6 and a molecular weight of 658.92 g/mol. Its IUPAC name is [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate.

Molecular Properties

Compound Name[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
PubChem CID101367520
Molecular FormulaC42H58O6
Molecular Weight658.92 g/mol
Exact Mass658.42
IUPAC Name[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C42H58O6/c1-3-5-7-9-11-13-15-17-19-33-45-37-25-21-35(22-26-37)41(43)47-39-29-31-40(32-30-39)48-42(44)36-23-27-38(28-24-36)46-34-20-18-16-14-12-10-8-6-4-2/h21-32H,3-20,33-34H2,1-2H3
InChIKeyLDKNRIZQNFCLTR-UHFFFAOYSA-N
XLogP11.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 511.94
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-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-[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-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
The IUPAC name of [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate (CID 101367520) is [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate.
What is the SMILES notation for [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
The canonical SMILES for [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
The InChIKey is LDKNRIZQNFCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O6/c1-3-5-7-9-11-13-15-17-19-33-45-37-25-21-35(22-26-37)41(43)47-39-29-31-40(32-30-39)48-42(44)36-23-27-38(28-24-36)46-34-20-18-16-14-12-10-8-6-4-2/h21-32H,3-20,33-34H2,1-2H3.
What are the key properties of [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate has a molecular weight of 658.92 g/mol, XLogP of 11.94, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate is sourced from PubChem (CID 101367520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).