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

C33H33ClN2O6 — CID 71266743

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

ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate (PubChem CID 71266743) has the molecular formula C33H33ClN2O6 and a molecular weight of 589.09 g/mol. Its IUPAC name is ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate
• PubChem CID: 71266743
• Molecular Formula: C33H33ClN2O6
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.20
• IUPAC Name: ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CCOCC1
• InChI: InChI=1S/C33H33ClN2O6/c1-4-40-31(37)33(17-19-39-20-18-33)26-15-13-24(14-16-26)23-9-11-25(12-10-23)30-29(21(2)36-42-30)35-32(38)41-22(3)27-7-5-6-8-28(27)34/h5-16,22H,4,17-20H2,1-3H3,(H,35,38)/t22-/m1/s1
• InChIKey: HZGVKKBLVWXYAT-JOCHJYFZSA-N
• XLogP: 7.89
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate (CID 71266743) is ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CCOCC1.

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

The InChIKey is HZGVKKBLVWXYAT-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H33ClN2O6/c1-4-40-31(37)33(17-19-39-20-18-33)26-15-13-24(14-16-26)23-9-11-25(12-10-23)30-29(21(2)36-42-30)35-32(38)41-22(3)27-7-5-6-8-28(27)34/h5-16,22H,4,17-20H2,1-3H3,(H,35,38)/t22-/m1/s1.

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

ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate has a molecular weight of 589.09 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 71266743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).