[4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate

C47H42F3NO7 — CID 18336050

IUPAC[4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
SMILESCOc1ccc(-c2ccc(N(c3ccc(OCC(F)(F)F)cc3)c3cccc(OC(=O)Oc4ccc(C(C)(C)c5ccc(OC(C)=O)c(C)c5)cc4C)c3)cc2)cc1
InChIInChI=1S/C47H42F3NO7/c1-30-26-35(14-24-43(30)56-32(3)52)46(4,5)36-15-25-44(31(2)27-36)58-45(53)57-42-9-7-8-39(28-42)51(38-18-22-41(23-19-38)55-29-47(48,49)50)37-16-10-33(11-17-37)34-12-20-40(54-6)21-13-34/h7-28H,29H2,1-6H3
InChIKeyQWQSUERYNZMBBP-UHFFFAOYSA-N
MW789.85 g/mol
LogP12.22
Rot. Bonds12

About [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate

[4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate (PubChem CID 18336050) has the molecular formula C47H42F3NO7 and a molecular weight of 789.85 g/mol. Its IUPAC name is [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
PubChem CID18336050
Molecular FormulaC47H42F3NO7
Molecular Weight789.85 g/mol
Exact Mass789.29
IUPAC Name[4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
SMILESCOc1ccc(-c2ccc(N(c3ccc(OCC(F)(F)F)cc3)c3cccc(OC(=O)Oc4ccc(C(C)(C)c5ccc(OC(C)=O)c(C)c5)cc4C)c3)cc2)cc1
InChIInChI=1S/C47H42F3NO7/c1-30-26-35(14-24-43(30)56-32(3)52)46(4,5)36-15-25-44(31(2)27-36)58-45(53)57-42-9-7-8-39(28-42)51(38-18-22-41(23-19-38)55-29-47(48,49)50)37-16-10-33(11-17-37)34-12-20-40(54-6)21-13-34/h7-28H,29H2,1-6H3
InChIKeyQWQSUERYNZMBBP-UHFFFAOYSA-N
XLogP12.22
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.85
LogP ≤ 512.22
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
The IUPAC name of [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate (CID 18336050) is [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate is COc1ccc(-c2ccc(N(c3ccc(OCC(F)(F)F)cc3)c3cccc(OC(=O)Oc4ccc(C(C)(C)c5ccc(OC(C)=O)c(C)c5)cc4C)c3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
The InChIKey is QWQSUERYNZMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F3NO7/c1-30-26-35(14-24-43(30)56-32(3)52)46(4,5)36-15-25-44(31(2)27-36)58-45(53)57-42-9-7-8-39(28-42)51(38-18-22-41(23-19-38)55-29-47(48,49)50)37-16-10-33(11-17-37)34-12-20-40(54-6)21-13-34/h7-28H,29H2,1-6H3.
What are the key properties of [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate?
[4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate has a molecular weight of 789.85 g/mol, XLogP of 12.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate is sourced from PubChem (CID 18336050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).