3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

C41H37Cl2F6IN2O6 — CID 161306683

IUPAC3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1.COc1ccc(C(C)C(O)(c2ccnc(I)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H23ClF3NO4.C16H14ClF3INO2/c1-4-34-23(31)17-7-5-16(6-8-17)22-13-18(11-12-30-22)24(32,25(27,28)29)15(2)20-10-9-19(33-3)14-21(20)26;1-9(12-4-3-11(24-2)8-13(12)17)15(23,16(18,19)20)10-5-6-22-14(21)7-10/h5-15,32H,4H2,1-3H3;3-9,23H,1-2H3
InChIKeyVIILZROACDQVNE-UHFFFAOYSA-N
MW965.55 g/mol
LogP11.04
Rot. Bonds11

About 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 161306683) has the molecular formula C41H37Cl2F6IN2O6 and a molecular weight of 965.55 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
PubChem CID161306683
Molecular FormulaC41H37Cl2F6IN2O6
Molecular Weight965.55 g/mol
Exact Mass964.10
IUPAC Name3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1.COc1ccc(C(C)C(O)(c2ccnc(I)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H23ClF3NO4.C16H14ClF3INO2/c1-4-34-23(31)17-7-5-16(6-8-17)22-13-18(11-12-30-22)24(32,25(27,28)29)15(2)20-10-9-19(33-3)14-21(20)26;1-9(12-4-3-11(24-2)8-13(12)17)15(23,16(18,19)20)10-5-6-22-14(21)7-10/h5-15,32H,4H2,1-3H3;3-9,23H,1-2H3
InChIKeyVIILZROACDQVNE-UHFFFAOYSA-N
XLogP11.04
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.55
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate with MolForge

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Related Compounds

US10752596, Example 131
CID 138532325
US10752596, Example 122
CID 138532435
US10752596, Example 142
CID 138654006
US10752596, Example 138
CID 138532238
5-[3-Chloro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046872
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048355
4-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940109
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940110
2-[4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
CID 46940465
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940466
5-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
CID 46940467
2-Chloro-4-[3-chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940468

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (CID 161306683) is 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1.COc1ccc(C(C)C(O)(c2ccnc(I)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is VIILZROACDQVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO4.C16H14ClF3INO2/c1-4-34-23(31)17-7-5-16(6-8-17)22-13-18(11-12-30-22)24(32,25(27,28)29)15(2)20-10-9-19(33-3)14-21(20)26;1-9(12-4-3-11(24-2)8-13(12)17)15(23,16(18,19)20)10-5-6-22-14(21)7-10/h5-15,32H,4H2,1-3H3;3-9,23H,1-2H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 965.55 g/mol, XLogP of 11.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-(2-iodo-4-pyridinyl)butan-2-ol;ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 161306683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).