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

C23H21F4NO4 — CID 58438740

IUPAC1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(COc2cc(F)c3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F4NO4/c1-13-2-3-15(19(4-13)23(25,26)27)12-31-17-6-20(24)18-5-14(11-32-21(18)7-17)8-28-9-16(10-28)22(29)30/h2-7,16H,8-12H2,1H3,(H,29,30)
InChIKeyQYVLLEFYTXSSLM-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.52
Rot. Bonds6

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

1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 58438740) has the molecular formula C23H21F4NO4 and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID58438740
Molecular FormulaC23H21F4NO4
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC Name1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(COc2cc(F)c3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F4NO4/c1-13-2-3-15(19(4-13)23(25,26)27)12-31-17-6-20(24)18-5-14(11-32-21(18)7-17)8-28-9-16(10-28)22(29)30/h2-7,16H,8-12H2,1H3,(H,29,30)
InChIKeyQYVLLEFYTXSSLM-UHFFFAOYSA-N
XLogP4.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (CID 58438740) is 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is Cc1ccc(COc2cc(F)c3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QYVLLEFYTXSSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO4/c1-13-2-3-15(19(4-13)23(25,26)27)12-31-17-6-20(24)18-5-14(11-32-21(18)7-17)8-28-9-16(10-28)22(29)30/h2-7,16H,8-12H2,1H3,(H,29,30).
What are the key properties of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 451.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58438740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).