1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C26H28F3NO4 — CID 176999824

IUPAC1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CC(F)(F)F)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIInChI=1S/C26H28F3NO4/c1-16-19(12-30-13-21(14-30)25(31)32)6-5-18-10-22(7-8-23(16)18)34-15-20-4-3-17(9-24(20)33-2)11-26(27,28)29/h3-4,7-10,21H,5-6,11-15H2,1-2H3,(H,31,32)
InChIKeyIBVFVUNIHFXKAQ-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.12
Rot. Bonds8

About 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 176999824) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID176999824
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(CC(F)(F)F)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIInChI=1S/C26H28F3NO4/c1-16-19(12-30-13-21(14-30)25(31)32)6-5-18-10-22(7-8-23(16)18)34-15-20-4-3-17(9-24(20)33-2)11-26(27,28)29/h3-4,7-10,21H,5-6,11-15H2,1-2H3,(H,31,32)
InChIKeyIBVFVUNIHFXKAQ-UHFFFAOYSA-N
XLogP5.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrate
CID 66694477
1-[[6-[(2-methoxy-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67194979
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999795
1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597
1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999728
1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66853403
1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67195498
1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121242
1-[[6-[(2-methoxy-6-propyl-4-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999817
1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999807

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 176999824) is 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is COc1cc(CC(F)(F)F)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C.
What is the InChIKey of 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is IBVFVUNIHFXKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-16-19(12-30-13-21(14-30)25(31)32)6-5-18-10-22(7-8-23(16)18)34-15-20-4-3-17(9-24(20)33-2)11-26(27,28)29/h3-4,7-10,21H,5-6,11-15H2,1-2H3,(H,31,32).
What are the key properties of 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176999824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).