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

C44H44N2O14 — CID 59722339

IUPAC[2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)N(C)c3ccc(N(C)C(=O)c4ccc(OC(=O)c5cc(OC)c(OC)cc5OC)c(OC)c4)cc3)cc2OC)c(OC)c1
InChIInChI=1S/C44H44N2O14/c1-45(41(47)25-11-17-31(34(19-25)53-5)59-43(49)30-23-36(55-7)37(56-8)24-33(30)52-4)27-13-15-28(16-14-27)46(2)42(48)26-12-18-32(35(20-26)54-6)60-44(50)40-38(57-9)21-29(51-3)22-39(40)58-10/h11-24H,1-10H3
InChIKeySSVDZTXNWRHVQL-UHFFFAOYSA-N
MW824.84 g/mol
LogP6.75
Rot. Bonds16

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

[2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate (PubChem CID 59722339) has the molecular formula C44H44N2O14 and a molecular weight of 824.84 g/mol. Its IUPAC name is [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate
PubChem CID59722339
Molecular FormulaC44H44N2O14
Molecular Weight824.84 g/mol
Exact Mass824.28
IUPAC Name[2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)N(C)c3ccc(N(C)C(=O)c4ccc(OC(=O)c5cc(OC)c(OC)cc5OC)c(OC)c4)cc3)cc2OC)c(OC)c1
InChIInChI=1S/C44H44N2O14/c1-45(41(47)25-11-17-31(34(19-25)53-5)59-43(49)30-23-36(55-7)37(56-8)24-33(30)52-4)27-13-15-28(16-14-27)46(2)42(48)26-12-18-32(35(20-26)54-6)60-44(50)40-38(57-9)21-29(51-3)22-39(40)58-10/h11-24H,1-10H3
InChIKeySSVDZTXNWRHVQL-UHFFFAOYSA-N
XLogP6.75
TPSA167.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.84
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate
CID 59722337
[2-methoxy-4-[[2-methoxy-4-[3-methoxy-4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]phenyl]-methylcarbamoyl]phenyl] 2,4,5-trimethoxybenzoate
CID 59769017
3-bromo-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzamide
CID 62001887
3-amino-N-(4-ethylphenyl)-4-methoxy-N-methylbenzamide
CID 62004047
[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate
CID 59853223
4-hydroxy-N-(4-hydroxyphenyl)-3-methoxy-N-methylbenzamide
CID 176768162
3-hydroxy-4-methoxy-N-methyl-N-phenylbenzamide
CID 79725609
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
3-fluoro-N-(4-fluorophenyl)-4-methoxy-N-methylbenzamide
CID 87027852
[4-[4-[4-[4-(2-butylhexoxy)-2,5-dimethoxybenzoyl]oxybenzoyl]oxy-3-methoxyphenoxy]carbonylphenyl] 4-(2-ethylbutoxy)-2,5-dimethoxybenzoate
CID 89221169
N-[4-[acetyl(methyl)amino]phenyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 113094837
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
The IUPAC name of [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate (CID 59722339) is [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate is COc1cc(OC)c(C(=O)Oc2ccc(C(=O)N(C)c3ccc(N(C)C(=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]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
The InChIKey is SSVDZTXNWRHVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O14/c1-45(41(47)25-11-17-31(34(19-25)53-5)59-43(49)30-23-36(55-7)37(56-8)24-33(30)52-4)27-13-15-28(16-14-27)46(2)42(48)26-12-18-32(35(20-26)54-6)60-44(50)40-38(57-9)21-29(51-3)22-39(40)58-10/h11-24H,1-10H3.
What are the key properties of [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate?
[2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate has a molecular weight of 824.84 g/mol, XLogP of 6.75, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[4-[[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]-methylamino]phenyl]-methylcarbamoyl]phenyl] 2,4,6-trimethoxybenzoate is sourced from PubChem (CID 59722339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).