(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate

C25H24O4 — CID 172852999

IUPAC(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
SMILESCc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C25H24O4/c1-17-15-21(28-23(26)18-11-7-5-8-12-18)22(16-20(17)25(2,3)4)29-24(27)19-13-9-6-10-14-19/h5-16H,1-4H3
InChIKeyYHXLPTVPBGSYBR-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.73
Rot. Bonds4

About (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate

(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate (PubChem CID 172852999) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
PubChem CID172852999
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
SMILESCc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C25H24O4/c1-17-15-21(28-23(26)18-11-7-5-8-12-18)22(16-20(17)25(2,3)4)29-24(27)19-13-9-6-10-14-19/h5-16H,1-4H3
InChIKeyYHXLPTVPBGSYBR-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.73
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-tert-butylphenyl) benzoate
CID 734595
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate (CID 172852999) is (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate is Cc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate?
The InChIKey is YHXLPTVPBGSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-17-15-21(28-23(26)18-11-7-5-8-12-18)22(16-20(17)25(2,3)4)29-24(27)19-13-9-6-10-14-19/h5-16H,1-4H3.
What are the key properties of (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate?
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate has a molecular weight of 388.46 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate is sourced from PubChem (CID 172852999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).