methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)

C54H54O8 — CID 157062010

IUPACmethane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
SMILESC.C.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.Cc1ccc(OC(=O)c2ccc(C)cc2)cc1.Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H18O4.2C15H14O2.2CH4/c1-15-3-7-17(8-4-15)21(23)25-19-11-13-20(14-12-19)26-22(24)18-9-5-16(2)6-10-18;2*1-11-3-7-13(8-4-11)15(16)17-14-9-5-12(2)6-10-14;;/h3-14H,1-2H3;2*3-10H,1-2H3;2*1H4
InChIKeyABLBHLDMRGUIFX-UHFFFAOYSA-N
MW831.02 g/mol
LogP13.06
Rot. Bonds8

About methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)

methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate) (PubChem CID 157062010) has the molecular formula C54H54O8 and a molecular weight of 831.02 g/mol. Its IUPAC name is methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate).

Molecular Properties

Compound Namemethane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
PubChem CID157062010
Molecular FormulaC54H54O8
Molecular Weight831.02 g/mol
Exact Mass830.38
IUPAC Namemethane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
SMILESC.C.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.Cc1ccc(OC(=O)c2ccc(C)cc2)cc1.Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H18O4.2C15H14O2.2CH4/c1-15-3-7-17(8-4-15)21(23)25-19-11-13-20(14-12-19)26-22(24)18-9-5-16(2)6-10-18;2*1-11-3-7-13(8-4-11)15(16)17-14-9-5-12(2)6-10-14;;/h3-14H,1-2H3;2*3-10H,1-2H3;2*1H4
InChIKeyABLBHLDMRGUIFX-UHFFFAOYSA-N
XLogP13.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523

Frequently Asked Questions

What is the IUPAC name of methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)?
The IUPAC name of methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate) (CID 157062010) is methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate).
What is the SMILES notation for methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)?
The canonical SMILES for methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate) is C.C.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.Cc1ccc(OC(=O)c2ccc(C)cc2)cc1.Cc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)?
The InChIKey is ABLBHLDMRGUIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4.2C15H14O2.2CH4/c1-15-3-7-17(8-4-15)21(23)25-19-11-13-20(14-12-19)26-22(24)18-9-5-16(2)6-10-18;2*1-11-3-7-13(8-4-11)15(16)17-14-9-5-12(2)6-10-14;;/h3-14H,1-2H3;2*3-10H,1-2H3;2*1H4.
What are the key properties of methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)?
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate) has a molecular weight of 831.02 g/mol, XLogP of 13.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate) is sourced from PubChem (CID 157062010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).