[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate

C62H45F6NO6 — CID 20759592

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(C)(c2ccc(OC(=O)Oc3ccc(C(c4ccc(OC(C)=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C62H45F6NO6/c1-38-8-24-48(25-9-38)69(55-37-13-42-11-10-40-6-5-7-41-12-36-54(55)57(42)56(40)41)49-26-14-43(15-27-49)59(3,44-16-28-50(72-4)29-17-44)45-18-30-52(31-19-45)74-58(71)75-53-34-22-47(23-35-53)60(61(63,64)65,62(66,67)68)46-20-32-51(33-21-46)73-39(2)70/h5-37H,1-4H3
InChIKeyZZEACJLLTPOLGS-UHFFFAOYSA-N
MW1014.03 g/mol
LogP16.64
Rot. Bonds12

About [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate

[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate (PubChem CID 20759592) has the molecular formula C62H45F6NO6 and a molecular weight of 1014.03 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
PubChem CID20759592
Molecular FormulaC62H45F6NO6
Molecular Weight1014.03 g/mol
Exact Mass1013.32
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(C)(c2ccc(OC(=O)Oc3ccc(C(c4ccc(OC(C)=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C62H45F6NO6/c1-38-8-24-48(25-9-38)69(55-37-13-42-11-10-40-6-5-7-41-12-36-54(55)57(42)56(40)41)49-26-14-43(15-27-49)59(3,44-16-28-50(72-4)29-17-44)45-18-30-52(31-19-45)74-58(71)75-53-34-22-47(23-35-53)60(61(63,64)65,62(66,67)68)46-20-32-51(33-21-46)73-39(2)70/h5-37H,1-4H3
InChIKeyZZEACJLLTPOLGS-UHFFFAOYSA-N
XLogP16.64
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.03
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate (CID 20759592) is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate is COc1ccc(C(C)(c2ccc(OC(=O)Oc3ccc(C(c4ccc(OC(C)=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
The InChIKey is ZZEACJLLTPOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45F6NO6/c1-38-8-24-48(25-9-38)69(55-37-13-42-11-10-40-6-5-7-41-12-36-54(55)57(42)56(40)41)49-26-14-43(15-27-49)59(3,44-16-28-50(72-4)29-17-44)45-18-30-52(31-19-45)74-58(71)75-53-34-22-47(23-35-53)60(61(63,64)65,62(66,67)68)46-20-32-51(33-21-46)73-39(2)70/h5-37H,1-4H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate?
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate has a molecular weight of 1014.03 g/mol, XLogP of 16.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[1-(4-methoxyphenyl)-1-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]ethyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate is sourced from PubChem (CID 20759592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).