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

C28H26F3NO4S — CID 58438972

IUPAC1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1sc(COc2ccc3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H26F3NO4S/c1-2-26-23(22-5-3-4-6-24(22)28(29,30)31)11-21(37-26)16-35-20-8-7-18-9-17(15-36-25(18)10-20)12-32-13-19(14-32)27(33)34/h3-11,19H,2,12-16H2,1H3,(H,33,34)
InChIKeyBVGKPMYFTIUGGW-UHFFFAOYSA-N
MW529.58 g/mol
LogP6.37
Rot. Bonds8

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

1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 58438972) has the molecular formula C28H26F3NO4S and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID58438972
Molecular FormulaC28H26F3NO4S
Molecular Weight529.58 g/mol
Exact Mass529.15
IUPAC Name1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1sc(COc2ccc3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H26F3NO4S/c1-2-26-23(22-5-3-4-6-24(22)28(29,30)31)11-21(37-26)16-35-20-8-7-18-9-17(15-36-25(18)10-20)12-32-13-19(14-32)27(33)34/h3-11,19H,2,12-16H2,1H3,(H,33,34)
InChIKeyBVGKPMYFTIUGGW-UHFFFAOYSA-N
XLogP6.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-((4-Phenyl-5-trifluoromethyl-2-thienyl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10127475
1-(3-Methyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10288527
26-Tert-butyl-13-(2,4,4-trimethylpentan-2-yl)-3,6,9,16,19,22-hexaoxatricyclo[22.3.1.0^{10,15}]octacosa-1(28),10(15),11,13,24,26-hexaene-28-carboxylic acid
CID 11168252
1-(3-Ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11271470
1-(3,5-Dimethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11408903
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 58438674
3-(Fluoromethyl)-1-[[1-methyl-6-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 58438696
1-[[7-[(5-ethyl-4-phenylthiophen-2-yl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438714
1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
CID 58438740
1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 58438798
1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58438803
1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
CID 58438834

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (CID 58438972) is 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is CCc1sc(COc2ccc3c(c2)OCC(CN2CC(C(=O)O)C2)=C3)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BVGKPMYFTIUGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO4S/c1-2-26-23(22-5-3-4-6-24(22)28(29,30)31)11-21(37-26)16-35-20-8-7-18-9-17(15-36-25(18)10-20)12-32-13-19(14-32)27(33)34/h3-11,19H,2,12-16H2,1H3,(H,33,34).
What are the key properties of 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 529.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[[5-ethyl-4-[2-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58438972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).