[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate

C36H32O8 — CID 142729677

IUPAC[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(OC(C)=O)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C36H32O8/c1-24(37)41-30-14-6-26(7-15-30)34(39)43-32-18-10-28(11-19-32)36(22-4-3-5-23-36)29-12-20-33(21-13-29)44-35(40)27-8-16-31(17-9-27)42-25(2)38/h6-21H,3-5,22-23H2,1-2H3
InChIKeyJICNXDZSDNKMIF-UHFFFAOYSA-N
MW592.64 g/mol
LogP7.23
Rot. Bonds8

About [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate

[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate (PubChem CID 142729677) has the molecular formula C36H32O8 and a molecular weight of 592.64 g/mol. Its IUPAC name is [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
PubChem CID142729677
Molecular FormulaC36H32O8
Molecular Weight592.64 g/mol
Exact Mass592.21
IUPAC Name[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(OC(C)=O)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C36H32O8/c1-24(37)41-30-14-6-26(7-15-30)34(39)43-32-18-10-28(11-19-32)36(22-4-3-5-23-36)29-12-20-33(21-13-29)44-35(40)27-8-16-31(17-9-27)42-25(2)38/h6-21H,3-5,22-23H2,1-2H3
InChIKeyJICNXDZSDNKMIF-UHFFFAOYSA-N
XLogP7.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20709036
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714
[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 58760893
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-(4-acetylphenyl)acetate
CID 149336494
[4-(1-carbonochloridoylcyclohexyl)phenyl] acetate
CID 58611873

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate?
The IUPAC name of [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate (CID 142729677) is [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate.
What is the SMILES notation for [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate?
The canonical SMILES for [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(OC(C)=O)cc5)cc4)CCCCC3)cc2)cc1.
What is the InChIKey of [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate?
The InChIKey is JICNXDZSDNKMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O8/c1-24(37)41-30-14-6-26(7-15-30)34(39)43-32-18-10-28(11-19-32)36(22-4-3-5-23-36)29-12-20-33(21-13-29)44-35(40)27-8-16-31(17-9-27)42-25(2)38/h6-21H,3-5,22-23H2,1-2H3.
What are the key properties of [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate?
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate has a molecular weight of 592.64 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate is sourced from PubChem (CID 142729677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).