(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate

C27H28O4 — CID 87397213

IUPAC(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
SMILESCCc1cc(CC)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H28O4/c1-5-19-17-20(6-2)24(30-26(28)21-13-9-7-10-14-21)25(23(19)18(3)4)31-27(29)22-15-11-8-12-16-22/h7-18H,5-6H2,1-4H3
InChIKeyRVOLOAIJCIWMGT-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.37
Rot. Bonds7

About (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate

(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate (PubChem CID 87397213) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
PubChem CID87397213
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
SMILESCCc1cc(CC)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H28O4/c1-5-19-17-20(6-2)24(30-26(28)21-13-9-7-10-14-21)25(23(19)18(3)4)31-27(29)22-15-11-8-12-16-22/h7-18H,5-6H2,1-4H3
InChIKeyRVOLOAIJCIWMGT-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.37
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-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
[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-6-ethyl-3,4-diphenylphenyl) benzoate
CID 87393935
[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
CID 67424956
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
(2-benzoyloxy-3-butyl-4-propan-2-yl-6-propylphenyl) benzoate
CID 87398903
(2,6-dibromo-4-propan-2-ylphenyl) benzoate
CID 166101153
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849
(2-benzoyloxy-4-cyclopentyl-6-methyl-3-propan-2-ylphenyl) benzoate
CID 87393900

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate (CID 87397213) is (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate is CCc1cc(CC)c(C(C)C)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate?
The InChIKey is RVOLOAIJCIWMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-5-19-17-20(6-2)24(30-26(28)21-13-9-7-10-14-21)25(23(19)18(3)4)31-27(29)22-15-11-8-12-16-22/h7-18H,5-6H2,1-4H3.
What are the key properties of (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate?
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate has a molecular weight of 416.52 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate is sourced from PubChem (CID 87397213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).