4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate

C46H45F5N2O7 — CID 161328155

IUPAC4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate
SMILESC=Cc1ccc(F)cc1C(C)(C)CC(C(=O)OC)C(=O)c1ccccc1.C=Cc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H22F4N2O4.C22H23FO3/c1-5-14-6-7-15(25)10-19(14)22(3,4)12-23(33,24(26,27)28)21(32)29-16-8-9-17-18(11-16)13(2)30-34-20(17)31;1-5-15-11-12-17(23)13-19(15)22(2,3)14-18(21(25)26-4)20(24)16-9-7-6-8-10-16/h5-11,33H,1,12H2,2-4H3,(H,29,32);5-13,18H,1,14H2,2-4H3
InChIKeyVLAZVVRORWOFSW-UHFFFAOYSA-N
MW832.86 g/mol
LogP9.69
Rot. Bonds13

About 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate

4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate (PubChem CID 161328155) has the molecular formula C46H45F5N2O7 and a molecular weight of 832.86 g/mol. Its IUPAC name is 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate.

Molecular Properties

Compound Name4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate
PubChem CID161328155
Molecular FormulaC46H45F5N2O7
Molecular Weight832.86 g/mol
Exact Mass832.31
IUPAC Name4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate
SMILESC=Cc1ccc(F)cc1C(C)(C)CC(C(=O)OC)C(=O)c1ccccc1.C=Cc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIInChI=1S/C24H22F4N2O4.C22H23FO3/c1-5-14-6-7-15(25)10-19(14)22(3,4)12-23(33,24(26,27)28)21(32)29-16-8-9-17-18(11-16)13(2)30-34-20(17)31;1-5-15-11-12-17(23)13-19(15)22(2,3)14-18(21(25)26-4)20(24)16-9-7-6-8-10-16/h5-11,33H,1,12H2,2-4H3,(H,29,32);5-13,18H,1,14H2,2-4H3
InChIKeyVLAZVVRORWOFSW-UHFFFAOYSA-N
XLogP9.69
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.86
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate?
The IUPAC name of 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate (CID 161328155) is 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate.
What is the SMILES notation for 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate?
The canonical SMILES for 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate is C=Cc1ccc(F)cc1C(C)(C)CC(C(=O)OC)C(=O)c1ccccc1.C=Cc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F.
What is the InChIKey of 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate?
The InChIKey is VLAZVVRORWOFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O4.C22H23FO3/c1-5-14-6-7-15(25)10-19(14)22(3,4)12-23(33,24(26,27)28)21(32)29-16-8-9-17-18(11-16)13(2)30-34-20(17)31;1-5-15-11-12-17(23)13-19(15)22(2,3)14-18(21(25)26-4)20(24)16-9-7-6-8-10-16/h5-11,33H,1,12H2,2-4H3,(H,29,32);5-13,18H,1,14H2,2-4H3.
What are the key properties of 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate?
4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate has a molecular weight of 832.86 g/mol, XLogP of 9.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenyl-5-fluorophenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide;methyl 2-benzoyl-4-(2-ethenyl-5-fluorophenyl)-4-methylpentanoate is sourced from PubChem (CID 161328155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).