benzoyl 2-benzoyloxy-5-tert-butylbenzoate

C25H22O5 — CID 169004309

IUPACbenzoyl 2-benzoyloxy-5-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccccc2)c(C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C25H22O5/c1-25(2,3)19-14-15-21(29-22(26)17-10-6-4-7-11-17)20(16-19)24(28)30-23(27)18-12-8-5-9-13-18/h4-16H,1-3H3
InChIKeyKLVQMWPZNFOMSJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.20
Rot. Bonds4

About benzoyl 2-benzoyloxy-5-tert-butylbenzoate

benzoyl 2-benzoyloxy-5-tert-butylbenzoate (PubChem CID 169004309) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is benzoyl 2-benzoyloxy-5-tert-butylbenzoate.

Molecular Properties

Compound Namebenzoyl 2-benzoyloxy-5-tert-butylbenzoate
PubChem CID169004309
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Namebenzoyl 2-benzoyloxy-5-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccccc2)c(C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C25H22O5/c1-25(2,3)19-14-15-21(29-22(26)17-10-6-4-7-11-17)20(16-19)24(28)30-23(27)18-12-8-5-9-13-18/h4-16H,1-3H3
InChIKeyKLVQMWPZNFOMSJ-UHFFFAOYSA-N
XLogP5.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzoyl 3-tert-butylbenzoate
CID 174291385
[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate
CID 146420895
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931
benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
CID 146420990
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
(2-tert-butylphenyl) benzoate
CID 734595
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
(4-tert-butylbenzoyl) 2-methylbenzoate
CID 175426227
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
CID 141227321
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-benzoyloxy-5-tert-butylbenzoate?
The IUPAC name of benzoyl 2-benzoyloxy-5-tert-butylbenzoate (CID 169004309) is benzoyl 2-benzoyloxy-5-tert-butylbenzoate.
What is the SMILES notation for benzoyl 2-benzoyloxy-5-tert-butylbenzoate?
The canonical SMILES for benzoyl 2-benzoyloxy-5-tert-butylbenzoate is CC(C)(C)c1ccc(OC(=O)c2ccccc2)c(C(=O)OC(=O)c2ccccc2)c1.
What is the InChIKey of benzoyl 2-benzoyloxy-5-tert-butylbenzoate?
The InChIKey is KLVQMWPZNFOMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-25(2,3)19-14-15-21(29-22(26)17-10-6-4-7-11-17)20(16-19)24(28)30-23(27)18-12-8-5-9-13-18/h4-16H,1-3H3.
What are the key properties of benzoyl 2-benzoyloxy-5-tert-butylbenzoate?
benzoyl 2-benzoyloxy-5-tert-butylbenzoate has a molecular weight of 402.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-benzoyloxy-5-tert-butylbenzoate is sourced from PubChem (CID 169004309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).