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

C22H18F5NO3 — CID 135192662

IUPAC8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one
SMILESCCCC/C=C/c1cccc2c1OC(C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18F5NO3/c1-3-4-5-6-8-12-9-7-10-13-20(12)31-11(2)21(29)28(13)22(30)14-15(23)17(25)19(27)18(26)16(14)24/h6-11H,3-5H2,1-2H3/b8-6+
InChIKeyZZHWQGDKPPSRLO-SOFGYWHQSA-N
MW439.38 g/mol
LogP5.54
Rot. Bonds5

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

8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one (PubChem CID 135192662) has the molecular formula C22H18F5NO3 and a molecular weight of 439.38 g/mol. Its IUPAC name is 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one
PubChem CID135192662
Molecular FormulaC22H18F5NO3
Molecular Weight439.38 g/mol
Exact Mass439.12
IUPAC Name8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one
SMILESCCCC/C=C/c1cccc2c1OC(C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18F5NO3/c1-3-4-5-6-8-12-9-7-10-13-20(12)31-11(2)21(29)28(13)22(30)14-15(23)17(25)19(27)18(26)16(14)24/h6-11H,3-5H2,1-2H3/b8-6+
InChIKeyZZHWQGDKPPSRLO-SOFGYWHQSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one (CID 135192662) is 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one is CCCC/C=C/c1cccc2c1OC(C)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
The InChIKey is ZZHWQGDKPPSRLO-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H18F5NO3/c1-3-4-5-6-8-12-9-7-10-13-20(12)31-11(2)21(29)28(13)22(30)14-15(23)17(25)19(27)18(26)16(14)24/h6-11H,3-5H2,1-2H3/b8-6+.
What are the key properties of 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one has a molecular weight of 439.38 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-hex-1-enyl]-2-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 135192662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).