ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate

C28H23ClF6N2O6 — CID 59507336

IUPACethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C28H23ClF6N2O6/c1-4-41-25(39)18-8-10-22(36-24(18)27(30,31)32)43-16-6-7-17(19(29)12-16)14(2)26(40,28(33,34)35)15-5-9-21-20(11-15)37(3)23(38)13-42-21/h5-12,14,40H,4,13H2,1-3H3/t14-,26-/m1/s1
InChIKeyCMYNYSQVEURNJO-IYJVBRSBSA-N
MW632.94 g/mol
LogP6.63
Rot. Bonds7

About ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59507336) has the molecular formula C28H23ClF6N2O6 and a molecular weight of 632.94 g/mol. Its IUPAC name is ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59507336
Molecular FormulaC28H23ClF6N2O6
Molecular Weight632.94 g/mol
Exact Mass632.11
IUPAC Nameethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C28H23ClF6N2O6/c1-4-41-25(39)18-8-10-22(36-24(18)27(30,31)32)43-16-6-7-17(19(29)12-16)14(2)26(40,28(33,34)35)15-5-9-21-20(11-15)37(3)23(38)13-42-21/h5-12,14,40H,4,13H2,1-3H3/t14-,26-/m1/s1
InChIKeyCMYNYSQVEURNJO-IYJVBRSBSA-N
XLogP6.63
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.94
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 59507336) is ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CMYNYSQVEURNJO-IYJVBRSBSA-N. The full InChI is InChI=1S/C28H23ClF6N2O6/c1-4-41-25(39)18-8-10-22(36-24(18)27(30,31)32)43-16-6-7-17(19(29)12-16)14(2)26(40,28(33,34)35)15-5-9-21-20(11-15)37(3)23(38)13-42-21/h5-12,14,40H,4,13H2,1-3H3/t14-,26-/m1/s1.
What are the key properties of ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 632.94 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59507336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).