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

C20H14F5NO3 — CID 88561126

IUPAC2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/c1cccc2c1OC(CC)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H14F5NO3/c1-3-6-9-7-5-8-10-18(9)29-11(4-2)19(27)26(10)20(28)12-13(21)15(23)17(25)16(24)14(12)22/h3,5-8,11H,4H2,1-2H3/b6-3+
InChIKeyLHXWDTUNADYMBW-ZZXKWVIFSA-N
MW411.33 g/mol
LogP4.76
Rot. Bonds3

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

2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one (PubChem CID 88561126) has the molecular formula C20H14F5NO3 and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
PubChem CID88561126
Molecular FormulaC20H14F5NO3
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one
SMILESC/C=C/c1cccc2c1OC(CC)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H14F5NO3/c1-3-6-9-7-5-8-10-18(9)29-11(4-2)19(27)26(10)20(28)12-13(21)15(23)17(25)16(24)14(12)22/h3,5-8,11H,4H2,1-2H3/b6-3+
InChIKeyLHXWDTUNADYMBW-ZZXKWVIFSA-N
XLogP4.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.76
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-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one (CID 88561126) is 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one is C/C=C/c1cccc2c1OC(CC)C(=O)N2C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
The InChIKey is LHXWDTUNADYMBW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H14F5NO3/c1-3-6-9-7-5-8-10-18(9)29-11(4-2)19(27)26(10)20(28)12-13(21)15(23)17(25)16(24)14(12)22/h3,5-8,11H,4H2,1-2H3/b6-3+.
What are the key properties of 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one?
2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one has a molecular weight of 411.33 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,3,4,5,6-pentafluorobenzoyl)-8-[(E)-prop-1-enyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 88561126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).