[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate

C59H66O10 — CID 101381977

IUPAC[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCC)cc6)cc5)c(C)c4c3)cc2)cc1
InChIInChI=1S/C59H66O10/c1-4-6-8-10-12-14-16-18-40-64-49-30-21-45(22-31-49)56(60)66-51-34-25-47(26-35-51)58(62)68-53-38-20-44-29-39-55(43(3)54(44)42-53)69-59(63)48-27-36-52(37-28-48)67-57(61)46-23-32-50(33-24-46)65-41-19-17-15-13-11-9-7-5-2/h20-39,42H,4-19,40-41H2,1-3H3
InChIKeyWEFTXIFTKMFUBI-UHFFFAOYSA-N
MW935.17 g/mol
LogP15.06
Rot. Bonds28

About [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate

[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate (PubChem CID 101381977) has the molecular formula C59H66O10 and a molecular weight of 935.17 g/mol. Its IUPAC name is [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
PubChem CID101381977
Molecular FormulaC59H66O10
Molecular Weight935.17 g/mol
Exact Mass934.47
IUPAC Name[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCC)cc6)cc5)c(C)c4c3)cc2)cc1
InChIInChI=1S/C59H66O10/c1-4-6-8-10-12-14-16-18-40-64-49-30-21-45(22-31-49)56(60)66-51-34-25-47(26-35-51)58(62)68-53-38-20-44-29-39-55(43(3)54(44)42-53)69-59(63)48-27-36-52(37-28-48)67-57(61)46-23-32-50(33-24-46)65-41-19-17-15-13-11-9-7-5-2/h20-39,42H,4-19,40-41H2,1-3H3
InChIKeyWEFTXIFTKMFUBI-UHFFFAOYSA-N
XLogP15.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.17
LogP ≤ 515.06
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

[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472465
[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate
CID 102485244
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-(4-undecoxybenzoyl)oxyphenyl] 8-chloro-7-[4-(4-undecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472464
(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-(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
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426

Frequently Asked Questions

What is the IUPAC name of [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
The IUPAC name of [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate (CID 101381977) is [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCC)cc6)cc5)c(C)c4c3)cc2)cc1.
What is the InChIKey of [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
The InChIKey is WEFTXIFTKMFUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66O10/c1-4-6-8-10-12-14-16-18-40-64-49-30-21-45(22-31-49)56(60)66-51-34-25-47(26-35-51)58(62)68-53-38-20-44-29-39-55(43(3)54(44)42-53)69-59(63)48-27-36-52(37-28-48)67-57(61)46-23-32-50(33-24-46)65-41-19-17-15-13-11-9-7-5-2/h20-39,42H,4-19,40-41H2,1-3H3.
What are the key properties of [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate?
[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate has a molecular weight of 935.17 g/mol, XLogP of 15.06, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate is sourced from PubChem (CID 101381977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).