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

C26H25ClF3NO5 — CID 46940645

IUPACmethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C26H25ClF3NO5/c1-15-11-19(9-10-31-15)25(33,26(28,29)30)16(2)21-8-7-20(13-22(21)27)36-14-18-6-5-17(24(32)35-4)12-23(18)34-3/h5-13,16,33H,14H2,1-4H3
InChIKeyYOWYBFHFIPJWQV-UHFFFAOYSA-N
MW523.94 g/mol
LogP5.97
Rot. Bonds8

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

methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate (PubChem CID 46940645) has the molecular formula C26H25ClF3NO5 and a molecular weight of 523.94 g/mol. Its IUPAC name is methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate
PubChem CID46940645
Molecular FormulaC26H25ClF3NO5
Molecular Weight523.94 g/mol
Exact Mass523.14
IUPAC Namemethyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C26H25ClF3NO5/c1-15-11-19(9-10-31-15)25(33,26(28,29)30)16(2)21-8-7-20(13-22(21)27)36-14-18-6-5-17(24(32)35-4)12-23(18)34-3/h5-13,16,33H,14H2,1-4H3
InChIKeyYOWYBFHFIPJWQV-UHFFFAOYSA-N
XLogP5.97
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate (CID 46940645) is methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate is COC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)c(OC)c1.
What is the InChIKey of methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
The InChIKey is YOWYBFHFIPJWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO5/c1-15-11-19(9-10-31-15)25(33,26(28,29)30)16(2)21-8-7-20(13-22(21)27)36-14-18-6-5-17(24(32)35-4)12-23(18)34-3/h5-13,16,33H,14H2,1-4H3.
What are the key properties of methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate has a molecular weight of 523.94 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoate is sourced from PubChem (CID 46940645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).