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

C31H29BrN2O5 — CID 118059223

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

ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118059223) has the molecular formula C31H29BrN2O5 and a molecular weight of 589.49 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 118059223
• Molecular Formula: C31H29BrN2O5
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.13
• IUPAC Name: ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4cccc(Br)c4)cc3)cc2)CC1
• InChI: InChI=1S/C31H29BrN2O5/c1-4-37-29(35)31(16-17-31)25-14-12-22(13-15-25)21-8-10-23(11-9-21)28-27(19(2)34-39-28)33-30(36)38-20(3)24-6-5-7-26(32)18-24/h5-15,18,20H,4,16-17H2,1-3H3,(H,33,36)/t20-/m1/s1
• InChIKey: PFFIXMGLVIMROZ-HXUWFJFHSA-N
• XLogP: 7.98
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118059223) is ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4cccc(Br)c4)cc3)cc2)CC1.

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

The InChIKey is PFFIXMGLVIMROZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H29BrN2O5/c1-4-37-29(35)31(16-17-31)25-14-12-22(13-15-25)21-8-10-23(11-9-21)28-27(19(2)34-39-28)33-30(36)38-20(3)24-6-5-7-26(32)18-24/h5-15,18,20H,4,16-17H2,1-3H3,(H,33,36)/t20-/m1/s1.

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

ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 589.49 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118059223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).