3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid

C30H25Cl2FN2O5 — CID 25165569

About 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid

3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid (PubChem CID 25165569) has the molecular formula C30H25Cl2FN2O5 and a molecular weight of 583.44 g/mol. Its IUPAC name is 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
• PubChem CID: 25165569
• Molecular Formula: C30H25Cl2FN2O5
• Molecular Weight: 583.44 g/mol
• Exact Mass: 582.11
• IUPAC Name: 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
• SMILES: CC(C)c1onc(COc2c(Cl)cc(F)cc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C30H25Cl2FN2O5/c1-17(2)28-23(26(34-40-28)16-39-29-24(31)12-21(33)13-25(29)32)15-38-22-6-7-27-19(11-22)8-9-35(27)14-18-4-3-5-20(10-18)30(36)37/h3-13,17H,14-16H2,1-2H3,(H,36,37)
• InChIKey: NIBPJBKZCVQWTE-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid (CID 25165569) is 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid is CC(C)c1onc(COc2c(Cl)cc(F)cc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?

The InChIKey is NIBPJBKZCVQWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN2O5/c1-17(2)28-23(26(34-40-28)16-39-29-24(31)12-21(33)13-25(29)32)15-38-22-6-7-27-19(11-22)8-9-35(27)14-18-4-3-5-20(10-18)30(36)37/h3-13,17H,14-16H2,1-2H3,(H,36,37).

What are the key properties of 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?

3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid has a molecular weight of 583.44 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-[(2,6-dichloro-4-fluorophenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 25165569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).