2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid

C28H25Cl3N2O4 — CID 154699446

About 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid

2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid (PubChem CID 154699446) has the molecular formula C28H25Cl3N2O4 and a molecular weight of 559.88 g/mol. Its IUPAC name is 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid
• PubChem CID: 154699446
• Molecular Formula: C28H25Cl3N2O4
• Molecular Weight: 559.88 g/mol
• Exact Mass: 558.09
• IUPAC Name: 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CNc2ccc(CC(=O)O)cc2)c(Cl)c1
• InChI: InChI=1S/C28H25Cl3N2O4/c1-16(2)28-21(27(33-37-28)26-22(29)4-3-5-23(26)30)15-36-20-11-8-18(24(31)13-20)14-32-19-9-6-17(7-10-19)12-25(34)35/h3-11,13,16,32H,12,14-15H2,1-2H3,(H,34,35)
• InChIKey: SPZFHDGEKBUECT-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.88
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid (CID 154699446) is 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CNc2ccc(CC(=O)O)cc2)c(Cl)c1.

What is the InChIKey of 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid?

The InChIKey is SPZFHDGEKBUECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N2O4/c1-16(2)28-21(27(33-37-28)26-22(29)4-3-5-23(26)30)15-36-20-11-8-18(24(31)13-20)14-32-19-9-6-17(7-10-19)12-25(34)35/h3-11,13,16,32H,12,14-15H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid?

2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid has a molecular weight of 559.88 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methylamino]phenyl]acetic acid is sourced from PubChem (CID 154699446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).