[3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate

C44H38O8 — CID 89118190

IUPAC[3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate
SMILESCOc1ccc(-c2ccc(C(=O)Oc3cc(C)cc(OC)c3-c3c(OC)cc(C)cc3OC(=O)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H38O8/c1-27-23-37(49-5)41(39(25-27)51-43(45)33-11-7-29(8-12-33)31-15-19-35(47-3)20-16-31)42-38(50-6)24-28(2)26-40(42)52-44(46)34-13-9-30(10-14-34)32-17-21-36(48-4)22-18-32/h7-26H,1-6H3
InChIKeyZNOZSMNDWCXDBX-UHFFFAOYSA-N
MW694.78 g/mol
LogP9.78
Rot. Bonds11

About [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate

[3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate (PubChem CID 89118190) has the molecular formula C44H38O8 and a molecular weight of 694.78 g/mol. Its IUPAC name is [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate
PubChem CID89118190
Molecular FormulaC44H38O8
Molecular Weight694.78 g/mol
Exact Mass694.26
IUPAC Name[3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate
SMILESCOc1ccc(-c2ccc(C(=O)Oc3cc(C)cc(OC)c3-c3c(OC)cc(C)cc3OC(=O)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H38O8/c1-27-23-37(49-5)41(39(25-27)51-43(45)33-11-7-29(8-12-33)31-15-19-35(47-3)20-16-31)42-38(50-6)24-28(2)26-40(42)52-44(46)34-13-9-30(10-14-34)32-17-21-36(48-4)22-18-32/h7-26H,1-6H3
InChIKeyZNOZSMNDWCXDBX-UHFFFAOYSA-N
XLogP9.78
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
(2-methoxy-4-methylphenyl) 4-(difluoromethoxy)benzoate
CID 78780409
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate?
The IUPAC name of [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate (CID 89118190) is [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate.
What is the SMILES notation for [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate?
The canonical SMILES for [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate is COc1ccc(-c2ccc(C(=O)Oc3cc(C)cc(OC)c3-c3c(OC)cc(C)cc3OC(=O)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate?
The InChIKey is ZNOZSMNDWCXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O8/c1-27-23-37(49-5)41(39(25-27)51-43(45)33-11-7-29(8-12-33)31-15-19-35(47-3)20-16-31)42-38(50-6)24-28(2)26-40(42)52-44(46)34-13-9-30(10-14-34)32-17-21-36(48-4)22-18-32/h7-26H,1-6H3.
What are the key properties of [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate?
[3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate has a molecular weight of 694.78 g/mol, XLogP of 9.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[2-methoxy-6-[4-(4-methoxyphenyl)benzoyl]oxy-4-methylphenyl]-5-methylphenyl] 4-(4-methoxyphenyl)benzoate is sourced from PubChem (CID 89118190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).