[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate

C36H36O4 — CID 58453565

IUPAC[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(CC)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C36H36O4/c1-3-26-8-12-28(13-9-26)34(37)39-32-20-16-30(17-21-32)36(24-6-5-7-25-36)31-18-22-33(23-19-31)40-35(38)29-14-10-27(4-2)11-15-29/h8-23H,3-7,24-25H2,1-2H3
InChIKeyVZYALQGTWJEXGS-UHFFFAOYSA-N
MW532.68 g/mol
LogP8.50
Rot. Bonds8

About [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate

[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate (PubChem CID 58453565) has the molecular formula C36H36O4 and a molecular weight of 532.68 g/mol. Its IUPAC name is [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
PubChem CID58453565
Molecular FormulaC36H36O4
Molecular Weight532.68 g/mol
Exact Mass532.26
IUPAC Name[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(CC)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C36H36O4/c1-3-26-8-12-28(13-9-26)34(37)39-32-20-16-30(17-21-32)36(24-6-5-7-25-36)31-18-22-33(23-19-31)40-35(38)29-14-10-27(4-2)11-15-29/h8-23H,3-7,24-25H2,1-2H3
InChIKeyVZYALQGTWJEXGS-UHFFFAOYSA-N
XLogP8.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
CID 89467822
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
CID 57221787
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-(4-acetylphenyl)acetate
CID 149336494
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate?
The IUPAC name of [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate (CID 58453565) is [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate.
What is the SMILES notation for [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate?
The canonical SMILES for [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(CC)cc5)cc4)CCCCC3)cc2)cc1.
What is the InChIKey of [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate?
The InChIKey is VZYALQGTWJEXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O4/c1-3-26-8-12-28(13-9-26)34(37)39-32-20-16-30(17-21-32)36(24-6-5-7-25-36)31-18-22-33(23-19-31)40-35(38)29-14-10-27(4-2)11-15-29/h8-23H,3-7,24-25H2,1-2H3.
What are the key properties of [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate?
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate has a molecular weight of 532.68 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate is sourced from PubChem (CID 58453565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).