(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate

C31H32O4 — CID 67433578

IUPAC(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
SMILESO=C(Oc1c(C2CCCCC2)ccc(C2CCCC2)c1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32O4/c32-30(24-16-6-2-7-17-24)34-28-26(22-12-4-1-5-13-22)20-21-27(23-14-10-11-15-23)29(28)35-31(33)25-18-8-3-9-19-25/h2-3,6-9,16-23H,1,4-5,10-15H2
InChIKeyBRTQTXSPBXVMRJ-UHFFFAOYSA-N
MW468.59 g/mol
LogP7.83
Rot. Bonds6

About (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate

(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate (PubChem CID 67433578) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
PubChem CID67433578
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
SMILESO=C(Oc1c(C2CCCCC2)ccc(C2CCCC2)c1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32O4/c32-30(24-16-6-2-7-17-24)34-28-26(22-12-4-1-5-13-22)20-21-27(23-14-10-11-15-23)29(28)35-31(33)25-18-8-3-9-19-25/h2-3,6-9,16-23H,1,4-5,10-15H2
InChIKeyBRTQTXSPBXVMRJ-UHFFFAOYSA-N
XLogP7.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.83
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

(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate
CID 67424702
(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate
CID 87397724
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676
(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate
CID 87393900
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 87394221
phenyl 3-cyclohexylbenzoate
CID 67161898
[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate
CID 67433757
(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
CID 87397978
(2-cyclohexylphenyl)-phenylmethanone
CID 22506424
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
CID 87398850

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate (CID 67433578) is (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate is O=C(Oc1c(C2CCCCC2)ccc(C2CCCC2)c1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate?
The InChIKey is BRTQTXSPBXVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4/c32-30(24-16-6-2-7-17-24)34-28-26(22-12-4-1-5-13-22)20-21-27(23-14-10-11-15-23)29(28)35-31(33)25-18-8-3-9-19-25/h2-3,6-9,16-23H,1,4-5,10-15H2.
What are the key properties of (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate?
(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate has a molecular weight of 468.59 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate is sourced from PubChem (CID 67433578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).