methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate

C45H30Cl4F8N2O5 — CID 90908337

IUPACmethyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(OC(=O)c3ccc(-c4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)cc3F)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C45H30Cl4F8N2O5/c1-22(42(62,44(52,53)54)28-12-14-58-38(48)20-28)30-8-4-24(16-34(30)46)27-7-11-33(37(51)19-27)41(61)64-43(45(55,56)57,29-13-15-59-39(49)21-29)23(2)31-9-5-25(17-35(31)47)26-6-10-32(36(50)18-26)40(60)63-3/h4-23,62H,1-3H3
InChIKeyBUJYXNBKNCPXCU-UHFFFAOYSA-N
MW972.54 g/mol
LogP13.46
Rot. Bonds11

About methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate

methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 90908337) has the molecular formula C45H30Cl4F8N2O5 and a molecular weight of 972.54 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate
PubChem CID90908337
Molecular FormulaC45H30Cl4F8N2O5
Molecular Weight972.54 g/mol
Exact Mass970.08
IUPAC Namemethyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(OC(=O)c3ccc(-c4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)cc3F)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C45H30Cl4F8N2O5/c1-22(42(62,44(52,53)54)28-12-14-58-38(48)20-28)30-8-4-24(16-34(30)46)27-7-11-33(37(51)19-27)41(61)64-43(45(55,56)57,29-13-15-59-39(49)21-29)23(2)31-9-5-25(17-35(31)47)26-6-10-32(36(50)18-26)40(60)63-3/h4-23,62H,1-3H3
InChIKeyBUJYXNBKNCPXCU-UHFFFAOYSA-N
XLogP13.46
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.54
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate (CID 90908337) is methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc(C(C)C(OC(=O)c3ccc(-c4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)cc3F)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1F.
What is the InChIKey of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate?
The InChIKey is BUJYXNBKNCPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30Cl4F8N2O5/c1-22(42(62,44(52,53)54)28-12-14-58-38(48)20-28)30-8-4-24(16-34(30)46)27-7-11-33(37(51)19-27)41(61)64-43(45(55,56)57,29-13-15-59-39(49)21-29)23(2)31-9-5-25(17-35(31)47)26-6-10-32(36(50)18-26)40(60)63-3/h4-23,62H,1-3H3.
What are the key properties of methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate?
methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 972.54 g/mol, XLogP of 13.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 90908337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).