methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate

C56H44O6 — CID 118119644

IUPACmethyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(c3ccc(-c4ccc(C)cc4)cc3)(c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c3ccc(-c4ccc(C(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H44O6/c1-37-5-7-38(8-6-37)42-21-29-49(30-22-42)56(50-31-23-43(24-32-50)39-9-15-46(16-10-39)53(57)60-2,51-33-25-44(26-34-51)40-11-17-47(18-12-40)54(58)61-3)52-35-27-45(28-36-52)41-13-19-48(20-14-41)55(59)62-4/h5-36H,1-4H3
InChIKeyLIIXOHDFLOLFNS-UHFFFAOYSA-N
MW812.96 g/mol
LogP12.41
Rot. Bonds11

About methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate

methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate (PubChem CID 118119644) has the molecular formula C56H44O6 and a molecular weight of 812.96 g/mol. Its IUPAC name is methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
PubChem CID118119644
Molecular FormulaC56H44O6
Molecular Weight812.96 g/mol
Exact Mass812.31
IUPAC Namemethyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(c3ccc(-c4ccc(C)cc4)cc3)(c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c3ccc(-c4ccc(C(=O)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H44O6/c1-37-5-7-38(8-6-37)42-21-29-49(30-22-42)56(50-31-23-43(24-32-50)39-9-15-46(16-10-39)53(57)60-2,51-33-25-44(26-34-51)40-11-17-47(18-12-40)54(58)61-3)52-35-27-45(28-36-52)41-13-19-48(20-14-41)55(59)62-4/h5-36H,1-4H3
InChIKeyLIIXOHDFLOLFNS-UHFFFAOYSA-N
XLogP12.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.96
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate (CID 118119644) is methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(c3ccc(-c4ccc(C)cc4)cc3)(c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c3ccc(-c4ccc(C(=O)OC)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate?
The InChIKey is LIIXOHDFLOLFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44O6/c1-37-5-7-38(8-6-37)42-21-29-49(30-22-42)56(50-31-23-43(24-32-50)39-9-15-46(16-10-39)53(57)60-2,51-33-25-44(26-34-51)40-11-17-47(18-12-40)54(58)61-3)52-35-27-45(28-36-52)41-13-19-48(20-14-41)55(59)62-4/h5-36H,1-4H3.
What are the key properties of methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate?
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate has a molecular weight of 812.96 g/mol, XLogP of 12.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate is sourced from PubChem (CID 118119644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).