ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate

C28H30F3NO4 — CID 58629882

IUPACethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(CC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C28H30F3NO4/c1-5-34-27(33)17-35-25-14-13-22(16-19(25)4)36-26(15-18(2)3)24-8-6-7-23(32-24)20-9-11-21(12-10-20)28(29,30)31/h6-14,16,18,26H,5,15,17H2,1-4H3
InChIKeyJVXQJUGDBZUTGP-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.18
Rot. Bonds10

About ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate

ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate (PubChem CID 58629882) has the molecular formula C28H30F3NO4 and a molecular weight of 501.55 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
PubChem CID58629882
Molecular FormulaC28H30F3NO4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Nameethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(CC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C28H30F3NO4/c1-5-34-27(33)17-35-25-14-13-22(16-19(25)4)36-26(15-18(2)3)24-8-6-7-23(32-24)20-9-11-21(12-10-20)28(29,30)31/h6-14,16,18,26H,5,15,17H2,1-4H3
InChIKeyJVXQJUGDBZUTGP-UHFFFAOYSA-N
XLogP7.18
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane
CID 142844389
2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
CID 58629810
ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate
CID 142844379
3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 69211889
[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
CID 90799911
2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 160691882
3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
CID 89319108
2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 89319005
3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol
CID 89319004
ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
CID 58639145
2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid
CID 10161080
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate (CID 58629882) is ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate is CCOC(=O)COc1ccc(OC(CC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate?
The InChIKey is JVXQJUGDBZUTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4/c1-5-34-27(33)17-35-25-14-13-22(16-19(25)4)36-26(15-18(2)3)24-8-6-7-23(32-24)20-9-11-21(12-10-20)28(29,30)31/h6-14,16,18,26H,5,15,17H2,1-4H3.
What are the key properties of ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate?
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate has a molecular weight of 501.55 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate is sourced from PubChem (CID 58629882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).