methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate

C79H58Cl2F9N3O12 — CID 173380960

About methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate

methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate (PubChem CID 173380960) has the molecular formula C79H58Cl2F9N3O12 and a molecular weight of 1483.23 g/mol. Its IUPAC name is methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate
• PubChem CID: 173380960
• Molecular Formula: C79H58Cl2F9N3O12
• Molecular Weight: 1483.23 g/mol
• Exact Mass: 1481.33
• IUPAC Name: methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate
• SMILES: COC(=O)Cc1nc(-c2ccccc2Cl)cc(-c2ccc(CCO)nc2)c1-c1cccc(-c2ccc(C(=O)OC)c(O)c2-c2cccc(-c3ccc(C)nc3-c3cccc(-c4cccc(OC(C)=O)c4-c4cccc(-c5cccc(O)c5)c4OCC(F)(F)F)c3OCC(F)(F)F)c2OCC(F)(F)F)c1Cl
• InChI: InChI=1S/C79H58Cl2F9N3O12/c1-42-27-30-52(71(92-42)59-24-11-19-53(75(59)104-41-79(88,89)90)49-17-12-26-65(105-43(2)95)68(49)57-22-8-16-48(44-13-7-14-47(96)35-44)73(57)102-39-77(82,83)84)54-20-10-23-58(74(54)103-40-78(85,86)87)69-50(31-32-60(72(69)98)76(99)101-4)51-18-9-21-56(70(51)81)67-61(45-28-29-46(33-34-94)91-38-45)36-63(55-15-5-6-25-62(55)80)93-64(67)37-66(97)100-3/h5-32,35-36,38,94,96,98H,33-34,37,39-41H2,1-4H3
• InChIKey: GAGVUGIGTFJXEA-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 205.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.23
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate?

The IUPAC name of methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate (CID 173380960) is methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate.

What is the SMILES notation for methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate?

The canonical SMILES for methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate is COC(=O)Cc1nc(-c2ccccc2Cl)cc(-c2ccc(CCO)nc2)c1-c1cccc(-c2ccc(C(=O)OC)c(O)c2-c2cccc(-c3ccc(C)nc3-c3cccc(-c4cccc(OC(C)=O)c4-c4cccc(-c5cccc(O)c5)c4OCC(F)(F)F)c3OCC(F)(F)F)c2OCC(F)(F)F)c1Cl.

What is the InChIKey of methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate?

The InChIKey is GAGVUGIGTFJXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H58Cl2F9N3O12/c1-42-27-30-52(71(92-42)59-24-11-19-53(75(59)104-41-79(88,89)90)49-17-12-26-65(105-43(2)95)68(49)57-22-8-16-48(44-13-7-14-47(96)35-44)73(57)102-39-77(82,83)84)54-20-10-23-58(74(54)103-40-78(85,86)87)69-50(31-32-60(72(69)98)76(99)101-4)51-18-9-21-56(70(51)81)67-61(45-28-29-46(33-34-94)91-38-45)36-63(55-15-5-6-25-62(55)80)93-64(67)37-66(97)100-3/h5-32,35-36,38,94,96,98H,33-34,37,39-41H2,1-4H3.

What are the key properties of methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate?

methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate has a molecular weight of 1483.23 g/mol, XLogP of 19.35, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[2-[3-[3-acetyloxy-2-[3-(3-hydroxyphenyl)-2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-[2-chloro-3-[6-(2-chlorophenyl)-4-[6-(2-hydroxyethyl)-3-pyridinyl]-2-(2-methoxy-2-oxoethyl)-3-pyridinyl]phenyl]-2-hydroxybenzoate is sourced from PubChem (CID 173380960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).