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

C29H32O4 — CID 87397239

IUPAC[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
SMILESCCCc1c(CC(C)C)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H32O4/c1-5-13-25-24(18-20(3)4)19-21(6-2)26(32-28(30)22-14-9-7-10-15-22)27(25)33-29(31)23-16-11-8-12-17-23/h7-12,14-17,19-20H,5-6,13,18H2,1-4H3
InChIKeyDUIYLIBBFFOEDZ-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.84
Rot. Bonds9

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

[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate (PubChem CID 87397239) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
PubChem CID87397239
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
SMILESCCCc1c(CC(C)C)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H32O4/c1-5-13-25-24(18-20(3)4)19-21(6-2)26(32-28(30)22-14-9-7-10-15-22)27(25)33-29(31)23-16-11-8-12-17-23/h7-12,14-17,19-20H,5-6,13,18H2,1-4H3
InChIKeyDUIYLIBBFFOEDZ-UHFFFAOYSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084
[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
CID 67424956
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
CID 87398903
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111
[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate
CID 67424921
[2-benzoyloxy-3,4-di(propan-2-yl)-6-propylphenyl] benzoate
CID 87397433
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 87394221

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate?
The IUPAC name of [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate (CID 87397239) is [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate is CCCc1c(CC(C)C)cc(CC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate?
The InChIKey is DUIYLIBBFFOEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-5-13-25-24(18-20(3)4)19-21(6-2)26(32-28(30)22-14-9-7-10-15-22)27(25)33-29(31)23-16-11-8-12-17-23/h7-12,14-17,19-20H,5-6,13,18H2,1-4H3.
What are the key properties of [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate?
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate has a molecular weight of 444.57 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate is sourced from PubChem (CID 87397239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).