4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid

C31H29ClN2O6 — CID 71266655

About 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid

4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid (PubChem CID 71266655) has the molecular formula C31H29ClN2O6 and a molecular weight of 561.03 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
• PubChem CID: 71266655
• Molecular Formula: C31H29ClN2O6
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.17
• IUPAC Name: 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CCOCC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
• InChI: InChI=1S/C31H29ClN2O6/c1-19-27(33-30(37)39-20(2)25-5-3-4-6-26(25)32)28(40-34-19)23-9-7-21(8-10-23)22-11-13-24(14-12-22)31(29(35)36)15-17-38-18-16-31/h3-14,20H,15-18H2,1-2H3,(H,33,37)(H,35,36)/t20-/m1/s1
• InChIKey: MRBPSWLURFLNPC-HXUWFJFHSA-N
• XLogP: 7.41
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid?

The IUPAC name of 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid (CID 71266655) is 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid?

The canonical SMILES for 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CCOCC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.

What is the InChIKey of 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid?

The InChIKey is MRBPSWLURFLNPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H29ClN2O6/c1-19-27(33-30(37)39-20(2)25-5-3-4-6-26(25)32)28(40-34-19)23-9-7-21(8-10-23)22-11-13-24(14-12-22)31(29(35)36)15-17-38-18-16-31/h3-14,20H,15-18H2,1-2H3,(H,33,37)(H,35,36)/t20-/m1/s1.

What are the key properties of 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid?

4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 561.03 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 71266655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).