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

C26H25N3O4 — CID 53234381

IUPAC1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-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#N
InChIInChI=1S/C26H25N3O4/c1-15(2)32-23-8-5-18(10-19(23)11-27)25-22-7-4-17-9-16(3-6-21(17)24(22)28-33-25)12-29-13-20(14-29)26(30)31/h3,5-6,8-10,15,20H,4,7,12-14H2,1-2H3,(H,30,31)
InChIKeyVLYFKDYNNQDDII-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.28
Rot. Bonds6

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

1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 53234381) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID53234381
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-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#N
InChIInChI=1S/C26H25N3O4/c1-15(2)32-23-8-5-18(10-19(23)11-27)25-22-7-4-17-9-16(3-6-21(17)24(22)28-33-25)12-29-13-20(14-29)26(30)31/h3,5-6,8-10,15,20H,4,7,12-14H2,1-2H3,(H,30,31)
InChIKeyVLYFKDYNNQDDII-UHFFFAOYSA-N
XLogP4.28
TPSA99.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-((3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 53234380
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-(3,4-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
3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-7-vinyl-4,5-dihydronaphtho[1,2-c]isoxazole
CID 67171233
[4-[3-(2,3-Dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 67983491
3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazole-7-carbaldehyde
CID 86669879
4-[3-(2-Ethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenol;2,2,2-trifluoroacetic acid
CID 136416868
4-[3-(2,3-Dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenol;2,2,2-trifluoroacetic acid
CID 136416876
4-[3-(2-Methylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenol;2,2,2-trifluoroacetic acid
CID 136416877
1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 53235404

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 53234381) is 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-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#N.
What is the InChIKey of 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VLYFKDYNNQDDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-15(2)32-23-8-5-18(10-19(23)11-27)25-22-7-4-17-9-16(3-6-21(17)24(22)28-33-25)12-29-13-20(14-29)26(30)31/h3,5-6,8-10,15,20H,4,7,12-14H2,1-2H3,(H,30,31).
What are the key properties of 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53234381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).