[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate

C42H39NO15 — CID 59722337

IUPAC[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)Nc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OC)cc5OC)c(OC)c4)cc3)cc2OC)c(OC)c1
InChIInChI=1S/C42H39NO15/c1-48-27-19-36(54-7)38(37(20-27)55-8)42(47)58-30-15-9-23(17-32(30)50-3)39(44)43-25-11-13-26(14-12-25)56-40(45)24-10-16-29(33(18-24)51-4)57-41(46)28-21-34(52-5)35(53-6)22-31(28)49-2/h9-22H,1-8H3,(H,43,44)
InChIKeyJGOYYBCGWMNBFN-UHFFFAOYSA-N
MW797.77 g/mol
LogP6.67
Rot. Bonds16

About [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate

[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate (PubChem CID 59722337) has the molecular formula C42H39NO15 and a molecular weight of 797.77 g/mol. Its IUPAC name is [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate
PubChem CID59722337
Molecular FormulaC42H39NO15
Molecular Weight797.77 g/mol
Exact Mass797.23
IUPAC Name[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)Nc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OC)cc5OC)c(OC)c4)cc3)cc2OC)c(OC)c1
InChIInChI=1S/C42H39NO15/c1-48-27-19-36(54-7)38(37(20-27)55-8)42(47)58-30-15-9-23(17-32(30)50-3)39(44)43-25-11-13-26(14-12-25)56-40(45)24-10-16-29(33(18-24)51-4)57-41(46)28-21-34(52-5)35(53-6)22-31(28)49-2/h9-22H,1-8H3,(H,43,44)
InChIKeyJGOYYBCGWMNBFN-UHFFFAOYSA-N
XLogP6.67
TPSA181.84 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.77
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3,4-dimethoxybenzoate
CID 19181553
[2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate
CID 59722339
[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate
CID 89315019
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 71608233
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
4-amino-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 89028367
[4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate
CID 59133255
[4-[(4-methylphenyl)carbamoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1193343
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate
CID 89221169
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
The IUPAC name of [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate (CID 59722337) is [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate is COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Nc3ccc(OC(=O)c4ccc(OC(=O)c5cc(OC)c(OC)cc5OC)c(OC)c4)cc3)cc2OC)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
The InChIKey is JGOYYBCGWMNBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO15/c1-48-27-19-36(54-7)38(37(20-27)55-8)42(47)58-30-15-9-23(17-32(30)50-3)39(44)43-25-11-13-26(14-12-25)56-40(45)24-10-16-29(33(18-24)51-4)57-41(46)28-21-34(52-5)35(53-6)22-31(28)49-2/h9-22H,1-8H3,(H,43,44).
What are the key properties of [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate has a molecular weight of 797.77 g/mol, XLogP of 6.67, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate is sourced from PubChem (CID 59722337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).