[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate

C54H74O7 — CID 172766259

IUPAC[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3CCCC)c(CCCC)c2)cc1
InChIInChI=1S/C54H74O7/c1-5-9-13-15-17-19-21-23-39-57-47-31-27-43(28-32-47)53(55)59-49-35-37-51(45(41-49)25-11-7-3)61-52-38-36-50(42-46(52)26-12-8-4)60-54(56)44-29-33-48(34-30-44)58-40-24-22-20-18-16-14-10-6-2/h27-38,41-42H,5-26,39-40H2,1-4H3
InChIKeyMIURLHVIABAUPB-UHFFFAOYSA-N
MW835.18 g/mol
LogP15.64
Rot. Bonds32

About [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate

[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate (PubChem CID 172766259) has the molecular formula C54H74O7 and a molecular weight of 835.18 g/mol. Its IUPAC name is [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
PubChem CID172766259
Molecular FormulaC54H74O7
Molecular Weight835.18 g/mol
Exact Mass834.54
IUPAC Name[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3CCCC)c(CCCC)c2)cc1
InChIInChI=1S/C54H74O7/c1-5-9-13-15-17-19-21-23-39-57-47-31-27-43(28-32-47)53(55)59-49-35-37-51(45(41-49)25-11-7-3)61-52-38-36-50(42-46(52)26-12-8-4)60-54(56)44-29-33-48(34-30-44)58-40-24-22-20-18-16-14-10-6-2/h27-38,41-42H,5-26,39-40H2,1-4H3
InChIKeyMIURLHVIABAUPB-UHFFFAOYSA-N
XLogP15.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.18
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
CID 101261012
(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
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate?
The IUPAC name of [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate (CID 172766259) is [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate?
The canonical SMILES for [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3CCCC)c(CCCC)c2)cc1.
What is the InChIKey of [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate?
The InChIKey is MIURLHVIABAUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74O7/c1-5-9-13-15-17-19-21-23-39-57-47-31-27-43(28-32-47)53(55)59-49-35-37-51(45(41-49)25-11-7-3)61-52-38-36-50(42-46(52)26-12-8-4)60-54(56)44-29-33-48(34-30-44)58-40-24-22-20-18-16-14-10-6-2/h27-38,41-42H,5-26,39-40H2,1-4H3.
What are the key properties of [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate?
[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate has a molecular weight of 835.18 g/mol, XLogP of 15.64, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 172766259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).