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

C30H34O4 — CID 87398903

IUPAC(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
SMILESCCCCc1c(C(C)C)cc(CCC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H34O4/c1-5-7-19-25-26(21(3)4)20-24(14-6-2)27(33-29(31)22-15-10-8-11-16-22)28(25)34-30(32)23-17-12-9-13-18-23/h8-13,15-18,20-21H,5-7,14,19H2,1-4H3
InChIKeyFCGGQUQGMGBUEH-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.54
Rot. Bonds10

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

(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate (PubChem CID 87398903) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
PubChem CID87398903
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
SMILESCCCCc1c(C(C)C)cc(CCC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H34O4/c1-5-7-19-25-26(21(3)4)20-24(14-6-2)27(33-29(31)22-15-10-8-11-16-22)28(25)34-30(32)23-17-12-9-13-18-23/h8-13,15-18,20-21H,5-7,14,19H2,1-4H3
InChIKeyFCGGQUQGMGBUEH-UHFFFAOYSA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.54
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-di(propan-2-yl)-6-propylphenyl] benzoate
CID 87397433
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
(2-benzoyloxy-4-cyclopentyl-3-propan-2-yl-6-propylphenyl) benzoate
CID 87397978
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084
(2-benzoyloxy-4-cyclohexyl-6-ethyl-3-propylphenyl) benzoate
CID 87398676
(2-butyl-4-methylphenyl) benzoate
CID 70578345
(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
CID 67430092
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate (CID 87398903) is (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate is CCCCc1c(C(C)C)cc(CCC)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate?
The InChIKey is FCGGQUQGMGBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-5-7-19-25-26(21(3)4)20-24(14-6-2)27(33-29(31)22-15-10-8-11-16-22)28(25)34-30(32)23-17-12-9-13-18-23/h8-13,15-18,20-21H,5-7,14,19H2,1-4H3.
What are the key properties of (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate?
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate has a molecular weight of 458.60 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate is sourced from PubChem (CID 87398903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).