2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid

C30H30Cl2N2O4 — CID 155297907

About 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 155297907) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
• PubChem CID: 155297907
• Molecular Formula: C30H30Cl2N2O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CN(C1C3CCC1CC(OCc1c(-c4c(Cl)cccc4Cl)noc1C1CC1)C3)C2
• InChI: InChI=1S/C30H30Cl2N2O4/c31-24-2-1-3-25(32)26(24)27-23(29(38-33-27)16-4-5-16)15-37-22-11-17-6-7-18(12-22)28(17)34-13-20-9-8-19(30(35)36)10-21(20)14-34/h1-3,8-10,16-18,22,28H,4-7,11-15H2,(H,35,36)
• InChIKey: CUASJBDGLFWKMP-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 155297907) is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C1C3CCC1CC(OCc1c(-c4c(Cl)cccc4Cl)noc1C1CC1)C3)C2.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid?

The InChIKey is CUASJBDGLFWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c31-24-2-1-3-25(32)26(24)27-23(29(38-33-27)16-4-5-16)15-37-22-11-17-6-7-18(12-22)28(17)34-13-20-9-8-19(30(35)36)10-21(20)14-34/h1-3,8-10,16-18,22,28H,4-7,11-15H2,(H,35,36).

What are the key properties of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid?

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 553.49 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 155297907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).