[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate

C55H64O15 — CID 89221169

IUPAC[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate
SMILESCCCCC(CCCC)COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OCC(CC)CC)cc5OC)cc4)cc3OC)cc2)cc1OC
InChIInChI=1S/C55H64O15/c1-10-14-16-36(17-15-11-2)34-66-51-32-46(61-6)43(30-49(51)64-9)55(59)68-40-24-20-38(21-25-40)53(57)70-44-27-26-41(28-47(44)62-7)69-52(56)37-18-22-39(23-19-37)67-54(58)42-29-48(63-8)50(31-45(42)60-5)65-33-35(12-3)13-4/h18-32,35-36H,10-17,33-34H2,1-9H3
InChIKeyCTPMTBSPYLLKPH-UHFFFAOYSA-N
MW965.10 g/mol
LogP11.80
Rot. Bonds27

About [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate

[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate (PubChem CID 89221169) has the molecular formula C55H64O15 and a molecular weight of 965.10 g/mol. Its IUPAC name is [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate
PubChem CID89221169
Molecular FormulaC55H64O15
Molecular Weight965.10 g/mol
Exact Mass964.42
IUPAC Name[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate
SMILESCCCCC(CCCC)COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OCC(CC)CC)cc5OC)cc4)cc3OC)cc2)cc1OC
InChIInChI=1S/C55H64O15/c1-10-14-16-36(17-15-11-2)34-66-51-32-46(61-6)43(30-49(51)64-9)55(59)68-40-24-20-38(21-25-40)53(57)70-44-27-26-41(28-47(44)62-7)69-52(56)37-18-22-39(23-19-37)67-54(58)42-29-48(63-8)50(31-45(42)60-5)65-33-35(12-3)13-4/h18-32,35-36H,10-17,33-34H2,1-9H3
InChIKeyCTPMTBSPYLLKPH-UHFFFAOYSA-N
XLogP11.80
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.10
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-[2,5-dimethoxy-4-(3-methylbutoxy)benzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-(4-methylpentyl)benzoate
CID 89221170
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate
CID 59722337
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
4-(2-ethylhexoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 76917560
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430
[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate
CID 89315019
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
CID 58282530

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate?
The IUPAC name of [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate (CID 89221169) is [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate.
What is the SMILES notation for [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate?
The canonical SMILES for [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate is CCCCC(CCCC)COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OCC(CC)CC)cc5OC)cc4)cc3OC)cc2)cc1OC.
What is the InChIKey of [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate?
The InChIKey is CTPMTBSPYLLKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64O15/c1-10-14-16-36(17-15-11-2)34-66-51-32-46(61-6)43(30-49(51)64-9)55(59)68-40-24-20-38(21-25-40)53(57)70-44-27-26-41(28-47(44)62-7)69-52(56)37-18-22-39(23-19-37)67-54(58)42-29-48(63-8)50(31-45(42)60-5)65-33-35(12-3)13-4/h18-32,35-36H,10-17,33-34H2,1-9H3.
What are the key properties of [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate?
[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate has a molecular weight of 965.10 g/mol, XLogP of 11.80, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate is sourced from PubChem (CID 89221169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).