[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate

C31H36O3 — CID 89026714

IUPAC[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
SMILESCCCC(C)(C)Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)CCCCC2)cc1
InChIInChI=1S/C31H36O3/c1-4-21-30(2,3)34-28-19-15-26(16-20-28)31(22-9-6-10-23-31)25-13-17-27(18-14-25)33-29(32)24-11-7-5-8-12-24/h5,7-8,11-20H,4,6,9-10,21-23H2,1-3H3
InChIKeyHBPZZOZBACSZSY-UHFFFAOYSA-N
MW456.63 g/mol
LogP8.11
Rot. Bonds8

About [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate

[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate (PubChem CID 89026714) has the molecular formula C31H36O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
PubChem CID89026714
Molecular FormulaC31H36O3
Molecular Weight456.63 g/mol
Exact Mass456.27
IUPAC Name[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
SMILESCCCC(C)(C)Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)CCCCC2)cc1
InChIInChI=1S/C31H36O3/c1-4-21-30(2,3)34-28-19-15-26(16-20-28)31(22-9-6-10-23-31)25-13-17-27(18-14-25)33-29(32)24-11-7-5-8-12-24/h5,7-8,11-20H,4,6,9-10,21-23H2,1-3H3
InChIKeyHBPZZOZBACSZSY-UHFFFAOYSA-N
XLogP8.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-(1-fluorocyclohexyl)phenyl] benzoate
CID 134845020
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
1-(4-methoxyphenyl)-1-[4-(2-methylbutan-2-yloxy)phenyl]cyclododecane
CID 146482116
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
CID 131877413
[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate
CID 89467801
[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate
CID 134201488

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate?
The IUPAC name of [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate (CID 89026714) is [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate.
What is the SMILES notation for [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate?
The canonical SMILES for [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate is CCCC(C)(C)Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate?
The InChIKey is HBPZZOZBACSZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O3/c1-4-21-30(2,3)34-28-19-15-26(16-20-28)31(22-9-6-10-23-31)25-13-17-27(18-14-25)33-29(32)24-11-7-5-8-12-24/h5,7-8,11-20H,4,6,9-10,21-23H2,1-3H3.
What are the key properties of [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate?
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate has a molecular weight of 456.63 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate is sourced from PubChem (CID 89026714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).