[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate

C33H38O4 — CID 87394084

IUPAC[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
SMILESCCCc1cc(CC(C)C)c(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C33H38O4/c1-4-14-27-22-28(21-23(2)3)29(24-15-8-5-9-16-24)31(37-33(35)26-19-12-7-13-20-26)30(27)36-32(34)25-17-10-6-11-18-25/h6-7,10-13,17-20,22-24H,4-5,8-9,14-16,21H2,1-3H3
InChIKeyQVKHWICURGJDDO-UHFFFAOYSA-N
MW498.66 g/mol
LogP8.32
Rot. Bonds9

About [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate

[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate (PubChem CID 87394084) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
PubChem CID87394084
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
SMILESCCCc1cc(CC(C)C)c(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C33H38O4/c1-4-14-27-22-28(21-23(2)3)29(24-15-8-5-9-16-24)31(37-33(35)26-19-12-7-13-20-26)30(27)36-32(34)25-17-10-6-11-18-25/h6-7,10-13,17-20,22-24H,4-5,8-9,14-16,21H2,1-3H3
InChIKeyQVKHWICURGJDDO-UHFFFAOYSA-N
XLogP8.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate?
The IUPAC name of [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate (CID 87394084) is [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate is CCCc1cc(CC(C)C)c(C2CCCCC2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate?
The InChIKey is QVKHWICURGJDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O4/c1-4-14-27-22-28(21-23(2)3)29(24-15-8-5-9-16-24)31(37-33(35)26-19-12-7-13-20-26)30(27)36-32(34)25-17-10-6-11-18-25/h6-7,10-13,17-20,22-24H,4-5,8-9,14-16,21H2,1-3H3.
What are the key properties of [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate?
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate has a molecular weight of 498.66 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate is sourced from PubChem (CID 87394084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).