[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate

C57H50N2O6 — CID 59937331

IUPAC[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H50N2O6/c1-39-7-19-46(20-8-39)58(50-27-35-52(62-6)36-28-50)48-23-11-42(12-24-48)43-13-25-49(26-14-43)59(47-21-9-40(2)10-22-47)51-29-37-55(38-30-51)65-56(61)64-54-33-17-45(18-34-54)57(4,5)44-15-31-53(32-16-44)63-41(3)60/h7-38H,1-6H3
InChIKeyLIWFGKQATGFBKN-UHFFFAOYSA-N
MW859.04 g/mol
LogP14.75
Rot. Bonds13

About [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate

[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate (PubChem CID 59937331) has the molecular formula C57H50N2O6 and a molecular weight of 859.04 g/mol. Its IUPAC name is [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
PubChem CID59937331
Molecular FormulaC57H50N2O6
Molecular Weight859.04 g/mol
Exact Mass858.37
IUPAC Name[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
SMILESCOc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H50N2O6/c1-39-7-19-46(20-8-39)58(50-27-35-52(62-6)36-28-50)48-23-11-42(12-24-48)43-13-25-49(26-14-43)59(47-21-9-40(2)10-22-47)51-29-37-55(38-30-51)65-56(61)64-54-33-17-45(18-34-54)57(4,5)44-15-31-53(32-16-44)63-41(3)60/h7-38H,1-6H3
InChIKeyLIWFGKQATGFBKN-UHFFFAOYSA-N
XLogP14.75
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.04
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-(4-{2-[4-(4-Acetamidophenoxy)phenyl]propan-2-YL}phenoxy)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
The IUPAC name of [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate (CID 59937331) is [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate is COc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(OC(=O)Oc5ccc(C(C)(C)c6ccc(OC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
The InChIKey is LIWFGKQATGFBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N2O6/c1-39-7-19-46(20-8-39)58(50-27-35-52(62-6)36-28-50)48-23-11-42(12-24-48)43-13-25-49(26-14-43)59(47-21-9-40(2)10-22-47)51-29-37-55(38-30-51)65-56(61)64-54-33-17-45(18-34-54)57(4,5)44-15-31-53(32-16-44)63-41(3)60/h7-38H,1-6H3.
What are the key properties of [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate has a molecular weight of 859.04 g/mol, XLogP of 14.75, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate is sourced from PubChem (CID 59937331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).