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

C31H25Cl3N2O5 — CID 50943149

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

2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid (PubChem CID 50943149) has the molecular formula C31H25Cl3N2O5 and a molecular weight of 611.91 g/mol. Its IUPAC name is 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid
• PubChem CID: 50943149
• Molecular Formula: C31H25Cl3N2O5
• Molecular Weight: 611.91 g/mol
• Exact Mass: 610.08
• IUPAC Name: 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
• InChI: InChI=1S/C31H25Cl3N2O5/c32-24-2-1-3-25(33)28(24)29-23(30(41-36-29)17-6-7-17)15-40-19-10-11-20(26(34)12-19)22-13-21(22)16-4-8-18(9-5-16)31(39)35-14-27(37)38/h1-5,8-12,17,21-22H,6-7,13-15H2,(H,35,39)(H,37,38)
• InChIKey: YTQLUZBGWZQARS-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.91
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid (CID 50943149) is 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1.

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

The InChIKey is YTQLUZBGWZQARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3N2O5/c32-24-2-1-3-25(33)28(24)29-23(30(41-36-29)17-6-7-17)15-40-19-10-11-20(26(34)12-19)22-13-21(22)16-4-8-18(9-5-16)31(39)35-14-27(37)38/h1-5,8-12,17,21-22H,6-7,13-15H2,(H,35,39)(H,37,38).

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

2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid has a molecular weight of 611.91 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 50943149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).