[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate

C29H30O5 — CID 5256187

IUPAC[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)C(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C29H30O5/c1-28(2,3)21-17-22(29(4,5)6)25(34-27(32)24(30)19-13-9-7-10-14-19)23(18-21)33-26(31)20-15-11-8-12-16-20/h7-18H,1-6H3
InChIKeyBYNFZTWLRUEDJB-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.29
Rot. Bonds5

About [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate

[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate (PubChem CID 5256187) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate.

Molecular Properties

Compound Name[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
PubChem CID5256187
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)C(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C29H30O5/c1-28(2,3)21-17-22(29(4,5)6)25(34-27(32)24(30)19-13-9-7-10-14-19)23(18-21)33-26(31)20-15-11-8-12-16-20/h7-18H,1-6H3
InChIKeyBYNFZTWLRUEDJB-UHFFFAOYSA-N
XLogP6.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
CID 67425020
(2-tert-butylphenyl) benzoate
CID 734595
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
[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
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(26,27-dibenzoyloxy-5,11,17,23-tetratert-butyl-28-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl) benzoate
CID 5147915

Frequently Asked Questions

What is the IUPAC name of [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate?
The IUPAC name of [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate (CID 5256187) is [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate.
What is the SMILES notation for [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate?
The canonical SMILES for [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate is CC(C)(C)c1cc(OC(=O)c2ccccc2)c(OC(=O)C(=O)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate?
The InChIKey is BYNFZTWLRUEDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5/c1-28(2,3)21-17-22(29(4,5)6)25(34-27(32)24(30)19-13-9-7-10-14-19)23(18-21)33-26(31)20-15-11-8-12-16-20/h7-18H,1-6H3.
What are the key properties of [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate?
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate has a molecular weight of 458.55 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate is sourced from PubChem (CID 5256187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).