ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate

C26H25ClF3NO4 — CID 46940643

IUPACethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C26H25ClF3NO4/c1-4-34-24(32)19-7-5-18(6-8-19)15-35-21-9-10-22(23(27)14-21)17(3)25(33,26(28,29)30)20-11-12-31-16(2)13-20/h5-14,17,33H,4,15H2,1-3H3
InChIKeyRVMQJTVLAFPYCR-UHFFFAOYSA-N
MW507.94 g/mol
LogP6.35
Rot. Bonds8

About ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate

ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate (PubChem CID 46940643) has the molecular formula C26H25ClF3NO4 and a molecular weight of 507.94 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate
PubChem CID46940643
Molecular FormulaC26H25ClF3NO4
Molecular Weight507.94 g/mol
Exact Mass507.14
IUPAC Nameethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C26H25ClF3NO4/c1-4-34-24(32)19-7-5-18(6-8-19)15-35-21-9-10-22(23(27)14-21)17(3)25(33,26(28,29)30)20-11-12-31-16(2)13-20/h5-14,17,33H,4,15H2,1-3H3
InChIKeyRVMQJTVLAFPYCR-UHFFFAOYSA-N
XLogP6.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate?
The IUPAC name of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate (CID 46940643) is ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate?
The canonical SMILES for ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate is CCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate?
The InChIKey is RVMQJTVLAFPYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO4/c1-4-34-24(32)19-7-5-18(6-8-19)15-35-21-9-10-22(23(27)14-21)17(3)25(33,26(28,29)30)20-11-12-31-16(2)13-20/h5-14,17,33H,4,15H2,1-3H3.
What are the key properties of ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate?
ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate has a molecular weight of 507.94 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 46940643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).