methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate

C29H24ClF4NO5 — CID 46927002

About methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate

methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 46927002) has the molecular formula C29H24ClF4NO5 and a molecular weight of 577.96 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• PubChem CID: 46927002
• Molecular Formula: C29H24ClF4NO5
• Molecular Weight: 577.96 g/mol
• Exact Mass: 577.13
• IUPAC Name: methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate
• SMILES: C=CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(-c4ccc(C(=O)OC)c(F)c4)cc3Cl)C(F)(F)F)cc21
• InChI: InChI=1S/C29H24ClF4NO5/c1-4-11-35-24-14-19(7-10-25(24)40-15-26(35)36)28(38,29(32,33)34)16(2)20-8-5-17(12-22(20)30)18-6-9-21(23(31)13-18)27(37)39-3/h4-10,12-14,16,38H,1,11,15H2,2-3H3/t16-,28-/m1/s1
• InChIKey: MEFYLVOXPQNAPK-WVDZOPJMSA-N
• XLogP: 6.40
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.96
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate (CID 46927002) is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate is C=CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(-c4ccc(C(=O)OC)c(F)c4)cc3Cl)C(F)(F)F)cc21.

What is the InChIKey of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

The InChIKey is MEFYLVOXPQNAPK-WVDZOPJMSA-N. The full InChI is InChI=1S/C29H24ClF4NO5/c1-4-11-35-24-14-19(7-10-25(24)40-15-26(35)36)28(38,29(32,33)34)16(2)20-8-5-17(12-22(20)30)18-6-9-21(23(31)13-18)27(37)39-3/h4-10,12-14,16,38H,1,11,15H2,2-3H3/t16-,28-/m1/s1.

What are the key properties of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate?

methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 577.96 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 46927002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).