methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate

C26H26Cl2N2O5 — CID 156757057

About methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate

methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 156757057) has the molecular formula C26H26Cl2N2O5 and a molecular weight of 517.41 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate
• PubChem CID: 156757057
• Molecular Formula: C26H26Cl2N2O5
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.12
• IUPAC Name: methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NC(=O)/C=C/c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1
• InChI: InChI=1S/C26H26Cl2N2O5/c1-15(2)25-19(24(30-35-25)23-20(27)6-5-7-21(23)28)14-34-18-11-8-17(9-12-18)10-13-22(31)29-16(3)26(32)33-4/h5-13,15-16H,14H2,1-4H3,(H,29,31)/b13-10+/t16-/m1/s1
• InChIKey: ZJYOQWXYINGBOY-QSOAKEGCSA-N
• XLogP: 6.04
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate (CID 156757057) is methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)/C=C/c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1.

What is the InChIKey of methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate?

The InChIKey is ZJYOQWXYINGBOY-QSOAKEGCSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5/c1-15(2)25-19(24(30-35-25)23-20(27)6-5-7-21(23)28)14-34-18-11-8-17(9-12-18)10-13-22(31)29-16(3)26(32)33-4/h5-13,15-16H,14H2,1-4H3,(H,29,31)/b13-10+/t16-/m1/s1.

What are the key properties of methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate?

methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 517.41 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 156757057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).