ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H33NO5 — CID 66578335

About ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578335) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66578335
• Molecular Formula: C32H33NO5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.24
• IUPAC Name: ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C[C@@H](O)O[C@H](C)c4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C32H33NO5/c1-4-36-31(35)32(18-19-32)27-16-14-25(15-17-27)24-10-12-26(13-11-24)30-28(21(2)33-38-30)20-29(34)37-22(3)23-8-6-5-7-9-23/h5-17,22,29,34H,4,18-20H2,1-3H3/t22-,29+/m1/s1
• InChIKey: YVPCRYHXTZGWKD-MNNSJKJDSA-N
• XLogP: 6.55
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578335) is ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C[C@@H](O)O[C@H](C)c4ccccc4)cc3)cc2)CC1.

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

The InChIKey is YVPCRYHXTZGWKD-MNNSJKJDSA-N. The full InChI is InChI=1S/C32H33NO5/c1-4-36-31(35)32(18-19-32)27-16-14-25(15-17-27)24-10-12-26(13-11-24)30-28(21(2)33-38-30)20-29(34)37-22(3)23-8-6-5-7-9-23/h5-17,22,29,34H,4,18-20H2,1-3H3/t22-,29+/m1/s1.

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

ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 6.55, 10 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-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).