(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate

C29H30O4 — CID 67430092

IUPAC(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
SMILESCCCCc1cc(C2CCCC2)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O4/c1-2-3-12-24-19-25(21-13-10-11-14-21)20-26(32-28(30)22-15-6-4-7-16-22)27(24)33-29(31)23-17-8-5-9-18-23/h4-9,15-21H,2-3,10-14H2,1H3
InChIKeyCIYLLYUXPCSVSD-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.13
Rot. Bonds8

About (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate

(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate (PubChem CID 67430092) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
PubChem CID67430092
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
SMILESCCCCc1cc(C2CCCC2)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O4/c1-2-3-12-24-19-25(21-13-10-11-14-21)20-26(32-28(30)22-15-6-4-7-16-22)27(24)33-29(31)23-17-8-5-9-18-23/h4-9,15-21H,2-3,10-14H2,1H3
InChIKeyCIYLLYUXPCSVSD-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.13
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-butyl-5-cyclopentylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate (CID 67430092) is (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate is CCCCc1cc(C2CCCC2)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate?
The InChIKey is CIYLLYUXPCSVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-2-3-12-24-19-25(21-13-10-11-14-21)20-26(32-28(30)22-15-6-4-7-16-22)27(24)33-29(31)23-17-8-5-9-18-23/h4-9,15-21H,2-3,10-14H2,1H3.
What are the key properties of (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate?
(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate has a molecular weight of 442.56 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate is sourced from PubChem (CID 67430092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).