1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C26H25F3N2O4 — CID 53234380

IUPAC1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O4/c1-14(2)34-22-8-5-17(10-21(22)26(27,28)29)24-20-7-4-16-9-15(3-6-19(16)23(20)30-35-24)11-31-12-18(13-31)25(32)33/h3,5-6,8-10,14,18H,4,7,11-13H2,1-2H3,(H,32,33)
InChIKeyHRHUVEIJQFCGRJ-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.43
Rot. Bonds6

About 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 53234380) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID53234380
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O4/c1-14(2)34-22-8-5-17(10-21(22)26(27,28)29)24-20-7-4-16-9-15(3-6-19(16)23(20)30-35-24)11-31-12-18(13-31)25(32)33/h3,5-6,8-10,14,18H,4,7,11-13H2,1-2H3,(H,32,33)
InChIKeyHRHUVEIJQFCGRJ-UHFFFAOYSA-N
XLogP5.43
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-((3-(4-Cyclohexyl-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 67170391
1-((3-(4-Isobutyl-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 67172039
1-[[3-(3-Cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 53234381
1-((3-(4-Isopropoxy-2-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 67169586
1-[[3-[3-(Trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171391
1-[[3-(3,4-Diethoxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 68182170
3-[[3-(3-Cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid
CID 53234382
1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 53235405
2-[4-[4-[[5-Propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
CID 170551911
2-[3-[4-[[5-Propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
CID 170551912
4-[[1-[[5-Propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
CID 175359103
4-[[1-[[5-Propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
CID 175359111

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 53234380) is 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is CC(C)Oc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C(F)(F)F.
What is the InChIKey of 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HRHUVEIJQFCGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-14(2)34-22-8-5-17(10-21(22)26(27,28)29)24-20-7-4-16-9-15(3-6-19(16)23(20)30-35-24)11-31-12-18(13-31)25(32)33/h3,5-6,8-10,14,18H,4,7,11-13H2,1-2H3,(H,32,33).
What are the key properties of 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53234380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).