methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate

C47H38Cl2F6N2O7 — CID 91378068

IUPACmethyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(OC(=O)c3cccc(-c4cc(C(O)(C(C)c5ccc(OC)cc5Cl)C(F)(F)F)ccn4)c3)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C47H38Cl2F6N2O7/c1-26(36-14-12-34(61-3)24-38(36)48)44(60,46(50,51)52)32-16-18-56-40(22-32)29-9-7-11-31(21-29)43(59)64-45(47(53,54)55,27(2)37-15-13-35(62-4)25-39(37)49)33-17-19-57-41(23-33)28-8-6-10-30(20-28)42(58)63-5/h6-27,60H,1-5H3
InChIKeyUOJMWMXQWKIEMQ-UHFFFAOYSA-N
MW927.72 g/mol
LogP11.89
Rot. Bonds13

About methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate

methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 91378068) has the molecular formula C47H38Cl2F6N2O7 and a molecular weight of 927.72 g/mol. Its IUPAC name is methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate
PubChem CID91378068
Molecular FormulaC47H38Cl2F6N2O7
Molecular Weight927.72 g/mol
Exact Mass926.20
IUPAC Namemethyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(OC(=O)c3cccc(-c4cc(C(O)(C(C)c5ccc(OC)cc5Cl)C(F)(F)F)ccn4)c3)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C47H38Cl2F6N2O7/c1-26(36-14-12-34(61-3)24-38(36)48)44(60,46(50,51)52)32-16-18-56-40(22-32)29-9-7-11-31(21-29)43(59)64-45(47(53,54)55,27(2)37-15-13-35(62-4)25-39(37)49)33-17-19-57-41(23-33)28-8-6-10-30(20-28)42(58)63-5/h6-27,60H,1-5H3
InChIKeyUOJMWMXQWKIEMQ-UHFFFAOYSA-N
XLogP11.89
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.72
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate with MolForge

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
US10752596, Example 142
CID 138654006
3'-Chloro-4'-{2-[2-(3-ethoxycarbonyl-phenyl)-pyridin-4-yl]-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl}-biphenyl-3-carboxylic acid ethyl ester
CID 46940107
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
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-3-fluorobenzoic acid
CID 46940557
5-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940641
4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxymethyl}-benzoic acid ethyl ester
CID 46940643
4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxymethyl}-benzoic acid
CID 46940644

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate (CID 91378068) is methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(C(OC(=O)c3cccc(-c4cc(C(O)(C(C)c5ccc(OC)cc5Cl)C(F)(F)F)ccn4)c3)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)c1.
What is the InChIKey of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is UOJMWMXQWKIEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38Cl2F6N2O7/c1-26(36-14-12-34(61-3)24-38(36)48)44(60,46(50,51)52)32-16-18-56-40(22-32)29-9-7-11-31(21-29)43(59)64-45(47(53,54)55,27(2)37-15-13-35(62-4)25-39(37)49)33-17-19-57-41(23-33)28-8-6-10-30(20-28)42(58)63-5/h6-27,60H,1-5H3.
What are the key properties of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate?
methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 927.72 g/mol, XLogP of 11.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 91378068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).