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

C25H26N2O3 — CID 67167733

IUPAC1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(-c2noc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1
InChIInChI=1S/C25H26N2O3/c1-2-3-16-4-7-18(8-5-16)23-22-11-9-19-12-17(6-10-21(19)24(22)30-26-23)13-27-14-20(15-27)25(28)29/h4-8,10,12,20H,2-3,9,11,13-15H2,1H3,(H,28,29)
InChIKeyZPGOZYNBLVWVNG-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.58
Rot. Bonds6

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

1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67167733) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67167733
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(-c2noc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1
InChIInChI=1S/C25H26N2O3/c1-2-3-16-4-7-18(8-5-16)23-22-11-9-19-12-17(6-10-21(19)24(22)30-26-23)13-27-14-20(15-27)25(28)29/h4-8,10,12,20H,2-3,9,11,13-15H2,1H3,(H,28,29)
InChIKeyZPGOZYNBLVWVNG-UHFFFAOYSA-N
XLogP4.58
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171950
1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67172249
1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171593
1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171368
N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 139500055
1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67168424
1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 162613228
1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846904
1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846907
1-[[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846820
1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121185
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67167733) is 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is CCCc1ccc(-c2noc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1.
What is the InChIKey of 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZPGOZYNBLVWVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-3-16-4-7-18(8-5-16)23-22-11-9-19-12-17(6-10-21(19)24(22)30-26-23)13-27-14-20(15-27)25(28)29/h4-8,10,12,20H,2-3,9,11,13-15H2,1H3,(H,28,29).
What are the key properties of 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67167733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).