ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate

C27H24F3NO5 — CID 42611208

IUPACethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OCc2cccc3c2CN(c2ccc(C(F)(F)F)cc2)C3=O)cc1C
InChIInChI=1S/C27H24F3NO5/c1-3-34-25(32)16-36-24-12-11-21(13-17(24)2)35-15-18-5-4-6-22-23(18)14-31(26(22)33)20-9-7-19(8-10-20)27(28,29)30/h4-13H,3,14-16H2,1-2H3
InChIKeyMZHSPDZECMWAJP-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.70
Rot. Bonds8

About ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate

ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate (PubChem CID 42611208) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate
PubChem CID42611208
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Nameethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OCc2cccc3c2CN(c2ccc(C(F)(F)F)cc2)C3=O)cc1C
InChIInChI=1S/C27H24F3NO5/c1-3-34-25(32)16-36-24-12-11-21(13-17(24)2)35-15-18-5-4-6-22-23(18)14-31(26(22)33)20-9-7-19(8-10-20)27(28,29)30/h4-13H,3,14-16H2,1-2H3
InChIKeyMZHSPDZECMWAJP-UHFFFAOYSA-N
XLogP5.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate (CID 42611208) is ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate is CCOC(=O)COc1ccc(OCc2cccc3c2CN(c2ccc(C(F)(F)F)cc2)C3=O)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate?
The InChIKey is MZHSPDZECMWAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-3-34-25(32)16-36-24-12-11-21(13-17(24)2)35-15-18-5-4-6-22-23(18)14-31(26(22)33)20-9-7-19(8-10-20)27(28,29)30/h4-13H,3,14-16H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate has a molecular weight of 499.49 g/mol, XLogP of 5.70, 8 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-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]phenoxy]acetate is sourced from PubChem (CID 42611208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).