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

C23H20F5NO3 — CID 135192669

IUPAC2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one
SMILESCCCC/C=C/c1cccc2c1OC(CC)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H20F5NO3/c1-3-5-6-7-9-12-10-8-11-13-21(12)32-14(4-2)22(30)29(13)23(31)15-16(24)18(26)20(28)19(27)17(15)25/h7-11,14H,3-6H2,1-2H3/b9-7+
InChIKeyJZZJCWRAXPMHQJ-VQHVLOKHSA-N
MW453.41 g/mol
LogP5.93
Rot. Bonds6

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

2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one (PubChem CID 135192669) has the molecular formula C23H20F5NO3 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one
PubChem CID135192669
Molecular FormulaC23H20F5NO3
Molecular Weight453.41 g/mol
Exact Mass453.14
IUPAC Name2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one
SMILESCCCC/C=C/c1cccc2c1OC(CC)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H20F5NO3/c1-3-5-6-7-9-12-10-8-11-13-21(12)32-14(4-2)22(30)29(13)23(31)15-16(24)18(26)20(28)19(27)17(15)25/h7-11,14H,3-6H2,1-2H3/b9-7+
InChIKeyJZZJCWRAXPMHQJ-VQHVLOKHSA-N
XLogP5.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.93
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 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one (CID 135192669) is 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one is CCCC/C=C/c1cccc2c1OC(CC)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
The InChIKey is JZZJCWRAXPMHQJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H20F5NO3/c1-3-5-6-7-9-12-10-8-11-13-21(12)32-14(4-2)22(30)29(13)23(31)15-16(24)18(26)20(28)19(27)17(15)25/h7-11,14H,3-6H2,1-2H3/b9-7+.
What are the key properties of 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one?
2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one has a molecular weight of 453.41 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-[(E)-hex-1-enyl]-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 135192669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).