[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate

C31H30O3 — CID 23468248

IUPAC[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
SMILESCC(C)(c1ccccc1)c1ccc(OC(=O)c2cc(C(C)(C)c3ccccc3)ccc2O)cc1
InChIInChI=1S/C31H30O3/c1-30(2,22-11-7-5-8-12-22)24-15-18-26(19-16-24)34-29(33)27-21-25(17-20-28(27)32)31(3,4)23-13-9-6-10-14-23/h5-21,32H,1-4H3
InChIKeyGBQNPGKAGOFDAE-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.26
Rot. Bonds6

About [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate

[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate (PubChem CID 23468248) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
PubChem CID23468248
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
SMILESCC(C)(c1ccccc1)c1ccc(OC(=O)c2cc(C(C)(C)c3ccccc3)ccc2O)cc1
InChIInChI=1S/C31H30O3/c1-30(2,22-11-7-5-8-12-22)24-15-18-26(19-16-24)34-29(33)27-21-25(17-20-28(27)32)31(3,4)23-13-9-6-10-14-23/h5-21,32H,1-4H3
InChIKeyGBQNPGKAGOFDAE-UHFFFAOYSA-N
XLogP7.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-hydroxy-5-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]benzoate
CID 21184977
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-hydroxybenzoate
CID 54208254
methyl 2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]benzoate
CID 21184995
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
diphenyl carbonate;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 170853175
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 5-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]-2-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 23544724
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]carbonyloxybenzoate
CID 89098058
cyclopropane;1-[2-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]ethanone
CID 143878278
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate (CID 23468248) is [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate is CC(C)(c1ccccc1)c1ccc(OC(=O)c2cc(C(C)(C)c3ccccc3)ccc2O)cc1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate?
The InChIKey is GBQNPGKAGOFDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3/c1-30(2,22-11-7-5-8-12-22)24-15-18-26(19-16-24)34-29(33)27-21-25(17-20-28(27)32)31(3,4)23-13-9-6-10-14-23/h5-21,32H,1-4H3.
What are the key properties of [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate?
[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate has a molecular weight of 450.58 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate is sourced from PubChem (CID 23468248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).