[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate

C30H32O4 — CID 87394221

IUPAC[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
SMILESCc1cc(C2CCCC2)c(CC(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H32O4/c1-20(2)18-26-25(22-12-10-11-13-22)19-21(3)27(33-29(31)23-14-6-4-7-15-23)28(26)34-30(32)24-16-8-5-9-17-24/h4-9,14-17,19-20,22H,10-13,18H2,1-3H3
InChIKeyNSMOJHNQDUNECR-UHFFFAOYSA-N
MW456.58 g/mol
LogP7.29
Rot. Bonds7

About [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate

[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate (PubChem CID 87394221) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
PubChem CID87394221
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
SMILESCc1cc(C2CCCC2)c(CC(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H32O4/c1-20(2)18-26-25(22-12-10-11-13-22)19-21(3)27(33-29(31)23-14-6-4-7-15-23)28(26)34-30(32)24-16-8-5-9-17-24/h4-9,14-17,19-20,22H,10-13,18H2,1-3H3
InChIKeyNSMOJHNQDUNECR-UHFFFAOYSA-N
XLogP7.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 57.29
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-(2-methylpropyl)phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate (CID 87394221) is [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate is Cc1cc(C2CCCC2)c(CC(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate?
The InChIKey is NSMOJHNQDUNECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-20(2)18-26-25(22-12-10-11-13-22)19-21(3)27(33-29(31)23-14-6-4-7-15-23)28(26)34-30(32)24-16-8-5-9-17-24/h4-9,14-17,19-20,22H,10-13,18H2,1-3H3.
What are the key properties of [2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate?
[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate has a molecular weight of 456.58 g/mol, XLogP of 7.29, 7 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-(2-methylpropyl)phenyl] benzoate is sourced from PubChem (CID 87394221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).