(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate

C25H24O4 — CID 59400552

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

About (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate

(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate (PubChem CID 59400552) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
PubChem CID59400552
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
SMILESCc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H24O4/c1-17-15-20(25(2,3)4)22(29-24(27)19-13-9-6-10-14-19)21(16-17)28-23(26)18-11-7-5-8-12-18/h5-16H,1-4H3
InChIKeyJROWXQSQMHPPKH-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

[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(2-tert-butylphenyl) benzoate
CID 734595
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
CID 67425020
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate (CID 59400552) is (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate is Cc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate?
The InChIKey is JROWXQSQMHPPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-17-15-20(25(2,3)4)22(29-24(27)19-13-9-6-10-14-19)21(16-17)28-23(26)18-11-7-5-8-12-18/h5-16H,1-4H3.
What are the key properties of (2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate?
(2-benzoyloxy-3-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-3-tert-butyl-5-methylphenyl) benzoate is sourced from PubChem (CID 59400552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).