(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate

C29H30O4 — CID 87393900

IUPAC(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate
SMILESCc1cc(C2CCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O4/c1-19(2)25-24(21-12-10-11-13-21)18-20(3)26(32-28(30)22-14-6-4-7-15-22)27(25)33-29(31)23-16-8-5-9-17-23/h4-9,14-19,21H,10-13H2,1-3H3
InChIKeyBBOUXONGVFTADF-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.21
Rot. Bonds6

About (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate

(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate (PubChem CID 87393900) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate
PubChem CID87393900
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate
SMILESCc1cc(C2CCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O4/c1-19(2)25-24(21-12-10-11-13-21)18-20(3)26(32-28(30)22-14-6-4-7-15-22)27(25)33-29(31)23-16-8-5-9-17-23/h4-9,14-19,21H,10-13H2,1-3H3
InChIKeyBBOUXONGVFTADF-UHFFFAOYSA-N
XLogP7.21
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 ≤ 57.21
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-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate (CID 87393900) is (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate is Cc1cc(C2CCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate?
The InChIKey is BBOUXONGVFTADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-19(2)25-24(21-12-10-11-13-21)18-20(3)26(32-28(30)22-14-6-4-7-15-22)27(25)33-29(31)23-16-8-5-9-17-23/h4-9,14-19,21H,10-13H2,1-3H3.
What are the key properties of (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate?
(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate has a molecular weight of 442.56 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate is sourced from PubChem (CID 87393900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).