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

C21H16F5NO3 — CID 88561196

IUPAC4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/c1cccc2c1OC(C(C)C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H16F5NO3/c1-4-6-10-7-5-8-11-19(10)30-18(9(2)3)21(29)27(11)20(28)12-13(22)15(24)17(26)16(25)14(12)23/h4-9,18H,1-3H3/b6-4+
InChIKeyZRZGSMPXVUUQFJ-GQCTYLIASA-N
MW425.35 g/mol
LogP5.01
Rot. Bonds3

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

4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one (PubChem CID 88561196) has the molecular formula C21H16F5NO3 and a molecular weight of 425.35 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
PubChem CID88561196
Molecular FormulaC21H16F5NO3
Molecular Weight425.35 g/mol
Exact Mass425.11
IUPAC Name4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/c1cccc2c1OC(C(C)C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H16F5NO3/c1-4-6-10-7-5-8-11-19(10)30-18(9(2)3)21(29)27(11)20(28)12-13(22)15(24)17(26)16(25)14(12)23/h4-9,18H,1-3H3/b6-4+
InChIKeyZRZGSMPXVUUQFJ-GQCTYLIASA-N
XLogP5.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.01
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'}

Analyze 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one (CID 88561196) is 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one is C/C=C/c1cccc2c1OC(C(C)C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The InChIKey is ZRZGSMPXVUUQFJ-GQCTYLIASA-N. The full InChI is InChI=1S/C21H16F5NO3/c1-4-6-10-7-5-8-11-19(10)30-18(9(2)3)21(29)27(11)20(28)12-13(22)15(24)17(26)16(25)14(12)23/h4-9,18H,1-3H3/b6-4+.
What are the key properties of 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one has a molecular weight of 425.35 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorobenzoyl)-2-propan-2-yl-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 88561196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).