[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate

C39H36O3 — CID 20745872

IUPAC[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
SMILESCc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)c4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O3/c1-27-11-19-32(20-12-27)39(4,5)34-23-25-35(26-24-34)42-37(41)30-15-13-28(14-16-30)36(40)29-17-21-33(22-18-29)38(2,3)31-9-7-6-8-10-31/h6-26H,1-5H3
InChIKeySXQOSWRIGXAENV-UHFFFAOYSA-N
MW552.71 g/mol
LogP9.10
Rot. Bonds8

About [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate

[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate (PubChem CID 20745872) has the molecular formula C39H36O3 and a molecular weight of 552.71 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
PubChem CID20745872
Molecular FormulaC39H36O3
Molecular Weight552.71 g/mol
Exact Mass552.27
IUPAC Name[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
SMILESCc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)c4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O3/c1-27-11-19-32(20-12-27)39(4,5)34-23-25-35(26-24-34)42-37(41)30-15-13-28(14-16-30)36(40)29-17-21-33(22-18-29)38(2,3)31-9-7-6-8-10-31/h6-26H,1-5H3
InChIKeySXQOSWRIGXAENV-UHFFFAOYSA-N
XLogP9.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
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
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
phenyl 4-tert-butylbenzoate
CID 733785
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
bis[4-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]phenyl]methanone
CID 22978857

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate?
The IUPAC name of [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate (CID 20745872) is [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate.
What is the SMILES notation for [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate?
The canonical SMILES for [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate is Cc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)c4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate?
The InChIKey is SXQOSWRIGXAENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O3/c1-27-11-19-32(20-12-27)39(4,5)34-23-25-35(26-24-34)42-37(41)30-15-13-28(14-16-30)36(40)29-17-21-33(22-18-29)38(2,3)31-9-7-6-8-10-31/h6-26H,1-5H3.
What are the key properties of [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate?
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate has a molecular weight of 552.71 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate is sourced from PubChem (CID 20745872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).