(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate

C31H34O4 — CID 87397978

IUPAC(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
SMILESCCCc1cc(C2CCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O4/c1-4-13-25-20-26(22-14-11-12-15-22)27(21(2)3)29(35-31(33)24-18-9-6-10-19-24)28(25)34-30(32)23-16-7-5-8-17-23/h5-10,16-22H,4,11-15H2,1-3H3
InChIKeyGETLWNIFAYRSPD-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.86
Rot. Bonds8

About (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate

(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate (PubChem CID 87397978) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
PubChem CID87397978
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
SMILESCCCc1cc(C2CCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O4/c1-4-13-25-20-26(22-14-11-12-15-22)27(21(2)3)29(35-31(33)24-18-9-6-10-19-24)28(25)34-30(32)23-16-7-5-8-17-23/h5-10,16-22H,4,11-15H2,1-3H3
InChIKeyGETLWNIFAYRSPD-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.86
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-3-propan-2-yl-6-propylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate (CID 87397978) is (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate is CCCc1cc(C2CCCC2)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate?
The InChIKey is GETLWNIFAYRSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-4-13-25-20-26(22-14-11-12-15-22)27(21(2)3)29(35-31(33)24-18-9-6-10-19-24)28(25)34-30(32)23-16-7-5-8-17-23/h5-10,16-22H,4,11-15H2,1-3H3.
What are the key properties of (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate?
(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate has a molecular weight of 470.61 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate is sourced from PubChem (CID 87397978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).