[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate

C30H26O4 — CID 67424921

IUPAC[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate
SMILESCC(C)Cc1ccc(-c2ccccc2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H26O4/c1-21(2)20-25-18-19-26(22-12-6-3-7-13-22)28(34-30(32)24-16-10-5-11-17-24)27(25)33-29(31)23-14-8-4-9-15-23/h3-19,21H,20H2,1-2H3
InChIKeyLHMUAHMLUGNTQI-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.99
Rot. Bonds7

About [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate

[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate (PubChem CID 67424921) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate
PubChem CID67424921
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate
SMILESCC(C)Cc1ccc(-c2ccccc2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C30H26O4/c1-21(2)20-25-18-19-26(22-12-6-3-7-13-22)28(34-30(32)24-16-10-5-11-17-24)27(25)33-29(31)23-14-8-4-9-15-23/h3-19,21H,20H2,1-2H3
InChIKeyLHMUAHMLUGNTQI-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.99
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-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849
[2-benzoyloxy-6-ethyl-4-(2-methylpropyl)-3-propylphenyl] benzoate
CID 87397239
(2-benzoyloxy-6-ethyl-3,4-diphenylphenyl) benzoate
CID 87393935
carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920
1-(2-methylpropyl)-4,5-diphenylnaphthalene
CID 175424835
[2-benzoyloxy-3-ethyl-5-(2-methylpropyl)phenyl] benzoate
CID 67424956
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111
[2-benzoyloxy-3-cyclohexyl-6-methyl-4-(2-methylpropyl)phenyl] benzoate
CID 87398850
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
methyl benzoate;2-methylpropan-1-ol
CID 69407319

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate?
The IUPAC name of [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate (CID 67424921) is [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate is CC(C)Cc1ccc(-c2ccccc2)c(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate?
The InChIKey is LHMUAHMLUGNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-21(2)20-25-18-19-26(22-12-6-3-7-13-22)28(34-30(32)24-16-10-5-11-17-24)27(25)33-29(31)23-14-8-4-9-15-23/h3-19,21H,20H2,1-2H3.
What are the key properties of [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate?
[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate has a molecular weight of 450.53 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate is sourced from PubChem (CID 67424921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).