[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

C52H52N2O16 — CID 59769017

IUPAC[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
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)N(C)c3ccc(-c4ccc(N(C)C(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)c(OC)c5)c(OC)c4)cc3OC)cc2OC)cc1OC
InChIInChI=1S/C52H52N2O16/c1-53(49(55)31-15-19-37(43(23-31)63-7)69-51(57)33-25-45(65-9)47(67-11)27-39(33)59-3)35-17-13-29(21-41(35)61-5)30-14-18-36(42(22-30)62-6)54(2)50(56)32-16-20-38(44(24-32)64-8)70-52(58)34-26-46(66-10)48(68-12)28-40(34)60-4/h13-28H,1-12H3
InChIKeyKXRMXBLMWVFPAF-UHFFFAOYSA-N
MW960.99 g/mol
LogP8.43
Rot. Bonds19

About [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

[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 (PubChem CID 59769017) has the molecular formula C52H52N2O16 and a molecular weight of 960.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59769017
Molecular FormulaC52H52N2O16
Molecular Weight960.99 g/mol
Exact Mass960.33
IUPAC Name[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
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)N(C)c3ccc(-c4ccc(N(C)C(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)c(OC)c5)c(OC)c4)cc3OC)cc2OC)cc1OC
InChIInChI=1S/C52H52N2O16/c1-53(49(55)31-15-19-37(43(23-31)63-7)69-51(57)33-25-45(65-9)47(67-11)27-39(33)59-3)35-17-13-29(21-41(35)61-5)30-14-18-36(42(22-30)62-6)54(2)50(56)32-16-20-38(44(24-32)64-8)70-52(58)34-26-46(66-10)48(68-12)28-40(34)60-4/h13-28H,1-12H3
InChIKeyKXRMXBLMWVFPAF-UHFFFAOYSA-N
XLogP8.43
TPSA185.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.99
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(OC)c(C(=O)Oc2ccc(C(=O)N(C)c3ccc(-c4ccc(N(C)C(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)c(OC)c5)c(OC)c4)cc3OC)cc2OC)cc1OC.
What is the InChIKey of [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?
The InChIKey is KXRMXBLMWVFPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N2O16/c1-53(49(55)31-15-19-37(43(23-31)63-7)69-51(57)33-25-45(65-9)47(67-11)27-39(33)59-3)35-17-13-29(21-41(35)61-5)30-14-18-36(42(22-30)62-6)54(2)50(56)32-16-20-38(44(24-32)64-8)70-52(58)34-26-46(66-10)48(68-12)28-40(34)60-4/h13-28H,1-12H3.
What are the key properties of [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?
[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 has a molecular weight of 960.99 g/mol, XLogP of 8.43, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59769017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).