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

C29H25ClN2O6 — CID 71265643

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

3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid (PubChem CID 71265643) has the molecular formula C29H25ClN2O6 and a molecular weight of 532.98 g/mol. Its IUPAC name is 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid
• PubChem CID: 71265643
• Molecular Formula: C29H25ClN2O6
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.14
• IUPAC Name: 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)COC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
• InChI: InChI=1S/C29H25ClN2O6/c1-17-25(31-28(35)37-18(2)23-5-3-4-6-24(23)30)26(38-32-17)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(27(33)34)15-36-16-29/h3-14,18H,15-16H2,1-2H3,(H,31,35)(H,33,34)/t18-/m1/s1
• InChIKey: VFUXHLIGSWRDLB-GOSISDBHSA-N
• XLogP: 6.63
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid (CID 71265643) is 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid.

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

The canonical SMILES for 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)COC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.

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

The InChIKey is VFUXHLIGSWRDLB-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25ClN2O6/c1-17-25(31-28(35)37-18(2)23-5-3-4-6-24(23)30)26(38-32-17)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(27(33)34)15-36-16-29/h3-14,18H,15-16H2,1-2H3,(H,31,35)(H,33,34)/t18-/m1/s1.

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

3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid has a molecular weight of 532.98 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 71265643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).