(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate

C29H30O4 — CID 67424702

IUPAC(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate
SMILESCC(C)c1ccc(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O4/c1-20(2)24-18-19-25(21-12-6-3-7-13-21)27(33-29(31)23-16-10-5-11-17-23)26(24)32-28(30)22-14-8-4-9-15-22/h4-5,8-11,14-21H,3,6-7,12-13H2,1-2H3
InChIKeyOKMJDMLKQQZUKF-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.30
Rot. Bonds6

About (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate

(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate (PubChem CID 67424702) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate
PubChem CID67424702
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate
SMILESCC(C)c1ccc(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O4/c1-20(2)24-18-19-25(21-12-6-3-7-13-21)27(33-29(31)23-16-10-5-11-17-23)26(24)32-28(30)22-14-8-4-9-15-22/h4-5,8-11,14-21H,3,6-7,12-13H2,1-2H3
InChIKeyOKMJDMLKQQZUKF-UHFFFAOYSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.30
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-cyclopentylphenyl) benzoate
CID 67433578
(2-benzoyloxy-4-cyclohexyl-6-methyl-3-propan-2-ylphenyl) benzoate
CID 87397724
(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate
CID 87393900
[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 87394221
(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
CID 87397978
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676
[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
CID 87398850
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084
[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate
CID 67433757
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
2-cyclohexyl-6-propan-2-ylphenol
CID 3058302
[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate
CID 19929355

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate (CID 67424702) is (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate is CC(C)c1ccc(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate?
The InChIKey is OKMJDMLKQQZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-20(2)24-18-19-25(21-12-6-3-7-13-21)27(33-29(31)23-16-10-5-11-17-23)26(24)32-28(30)22-14-8-4-9-15-22/h4-5,8-11,14-21H,3,6-7,12-13H2,1-2H3.
What are the key properties of (2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate?
(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate has a molecular weight of 442.56 g/mol, XLogP of 7.30, 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-propan-2-ylphenyl) benzoate is sourced from PubChem (CID 67424702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).