2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one

C19H12F5NO3 — CID 88561368

IUPAC2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/c1cccc2c1OC(C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H12F5NO3/c1-3-5-9-6-4-7-10-17(9)28-8(2)18(26)25(10)19(27)11-12(20)14(22)16(24)15(23)13(11)21/h3-8H,1-2H3/b5-3+
InChIKeyDYSGZKUVIUUEFA-HWKANZROSA-N
MW397.30 g/mol
LogP4.37
Rot. Bonds2

About 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one

2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one (PubChem CID 88561368) has the molecular formula C19H12F5NO3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
PubChem CID88561368
Molecular FormulaC19H12F5NO3
Molecular Weight397.30 g/mol
Exact Mass397.07
IUPAC Name2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/c1cccc2c1OC(C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H12F5NO3/c1-3-5-9-6-4-7-10-17(9)28-8(2)18(26)25(10)19(27)11-12(20)14(22)16(24)15(23)13(11)21/h3-8H,1-2H3/b5-3+
InChIKeyDYSGZKUVIUUEFA-HWKANZROSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one (CID 88561368) is 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one is C/C=C/c1cccc2c1OC(C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The InChIKey is DYSGZKUVIUUEFA-HWKANZROSA-N. The full InChI is InChI=1S/C19H12F5NO3/c1-3-5-9-6-4-7-10-17(9)28-8(2)18(26)25(10)19(27)11-12(20)14(22)16(24)15(23)13(11)21/h3-8H,1-2H3/b5-3+.
What are the key properties of 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one has a molecular weight of 397.30 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 88561368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).