[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate

C54H62O6 — CID 101351833

IUPAC[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H62O6/c1-3-5-7-9-11-13-15-17-19-40-57-49-36-32-45(33-37-49)43-24-28-47(29-25-43)53(55)59-51-22-21-23-52(42-51)60-54(56)48-30-26-44(27-31-48)46-34-38-50(39-35-46)58-41-20-18-16-14-12-10-8-6-4-2/h3-4,21-39,42H,1-2,5-20,40-41H2
InChIKeyXZFKFXKHYDZFSB-UHFFFAOYSA-N
MW807.08 g/mol
LogP14.83
Rot. Bonds28

About [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate

[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate (PubChem CID 101351833) has the molecular formula C54H62O6 and a molecular weight of 807.08 g/mol. Its IUPAC name is [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
PubChem CID101351833
Molecular FormulaC54H62O6
Molecular Weight807.08 g/mol
Exact Mass806.45
IUPAC Name[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H62O6/c1-3-5-7-9-11-13-15-17-19-40-57-49-36-32-45(33-37-49)43-24-28-47(29-25-43)53(55)59-51-22-21-23-52(42-51)60-54(56)48-30-26-44(27-31-48)46-34-38-50(39-35-46)58-41-20-18-16-14-12-10-8-6-4-2/h3-4,21-39,42H,1-2,5-20,40-41H2
InChIKeyXZFKFXKHYDZFSB-UHFFFAOYSA-N
XLogP14.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.08
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
CID 90825906
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
The IUPAC name of [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate (CID 101351833) is [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate.
What is the SMILES notation for [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
The canonical SMILES for [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate is C=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
The InChIKey is XZFKFXKHYDZFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62O6/c1-3-5-7-9-11-13-15-17-19-40-57-49-36-32-45(33-37-49)43-24-28-47(29-25-43)53(55)59-51-22-21-23-52(42-51)60-54(56)48-30-26-44(27-31-48)46-34-38-50(39-35-46)58-41-20-18-16-14-12-10-8-6-4-2/h3-4,21-39,42H,1-2,5-20,40-41H2.
What are the key properties of [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate has a molecular weight of 807.08 g/mol, XLogP of 14.83, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate is sourced from PubChem (CID 101351833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).