1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C26H27F4NO5 — CID 58438811

IUPAC1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F4NO5/c1-3-34-18-5-4-17(21(9-18)26(28,29)30)14-35-19-10-22(27)20-8-16(13-36-23(20)11-19)12-31-7-6-25(2,15-31)24(32)33/h4-5,8-11H,3,6-7,12-15H2,1-2H3,(H,32,33)
InChIKeyKAEBEAVJXYKAFU-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.39
Rot. Bonds8

About 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 58438811) has the molecular formula C26H27F4NO5 and a molecular weight of 509.50 g/mol. Its IUPAC name is 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID58438811
Molecular FormulaC26H27F4NO5
Molecular Weight509.50 g/mol
Exact Mass509.18
IUPAC Name1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C26H27F4NO5/c1-3-34-18-5-4-17(21(9-18)26(28,29)30)14-35-19-10-22(27)20-8-16(13-36-23(20)11-19)12-31-7-6-25(2,15-31)24(32)33/h4-5,8-11H,3,6-7,12-15H2,1-2H3,(H,32,33)
InChIKeyKAEBEAVJXYKAFU-UHFFFAOYSA-N
XLogP5.39
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 58438811) is 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CCOc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC(C)(C(=O)O)C2)=C3)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KAEBEAVJXYKAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4NO5/c1-3-34-18-5-4-17(21(9-18)26(28,29)30)14-35-19-10-22(27)20-8-16(13-36-23(20)11-19)12-31-7-6-25(2,15-31)24(32)33/h4-5,8-11H,3,6-7,12-15H2,1-2H3,(H,32,33).
What are the key properties of 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 509.50 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[[4-ethoxy-2-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).