3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C31H27Cl2NO5 — CID 149104814

About 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 149104814) has the molecular formula C31H27Cl2NO5 and a molecular weight of 564.47 g/mol. Its IUPAC name is 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 149104814
• Molecular Formula: C31H27Cl2NO5
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.13
• IUPAC Name: 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: O=C(O)C12CC(CC3C(=O)C4(CC4)c4cc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)ccc43)(C1)C2
• InChI: InChI=1S/C31H27Cl2NO5/c32-22-2-1-3-23(33)24(22)25-20(26(39-34-25)16-4-5-16)12-38-17-6-7-18-19(27(35)31(8-9-31)21(18)10-17)11-29-13-30(14-29,15-29)28(36)37/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2,(H,36,37)
• InChIKey: QVLHAFUTIQWREF-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 149104814) is 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(CC3C(=O)C4(CC4)c4cc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)ccc43)(C1)C2.

What is the InChIKey of 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is QVLHAFUTIQWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2NO5/c32-22-2-1-3-23(33)24(22)25-20(26(39-34-25)16-4-5-16)12-38-17-6-7-18-19(27(35)31(8-9-31)21(18)10-17)11-29-13-30(14-29,15-29)28(36)37/h1-3,6-7,10,16,19H,4-5,8-9,11-15H2,(H,36,37).

What are the key properties of 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 564.47 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxospiro[1H-indene-3,1'-cyclopropane]-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 149104814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).