[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate

C27H23NO4 — CID 174686826

IUPAC[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccccc1)c1ccc2c(c1)COC(=O)N2
InChIInChI=1S/C27H23NO4/c1-3-21(18-10-6-5-7-11-18)26(22-12-8-9-13-24(22)32-25(29)4-2)19-14-15-23-20(16-19)17-31-27(30)28-23/h4-16H,2-3,17H2,1H3,(H,28,30)/b26-21+
InChIKeyPYFJSCGQEWFYJG-YYADALCUSA-N
MW425.48 g/mol
LogP6.21
Rot. Bonds6

About [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate

[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686826) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
PubChem CID174686826
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccccc1)c1ccc2c(c1)COC(=O)N2
InChIInChI=1S/C27H23NO4/c1-3-21(18-10-6-5-7-11-18)26(22-12-8-9-13-24(22)32-25(29)4-2)19-14-15-23-20(16-19)17-31-27(30)28-23/h4-16H,2-3,17H2,1H3,(H,28,30)/b26-21+
InChIKeyPYFJSCGQEWFYJG-YYADALCUSA-N
XLogP6.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate (CID 174686826) is [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccccc1)c1ccc2c(c1)COC(=O)N2.
What is the InChIKey of [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
The InChIKey is PYFJSCGQEWFYJG-YYADALCUSA-N. The full InChI is InChI=1S/C27H23NO4/c1-3-21(18-10-6-5-7-11-18)26(22-12-8-9-13-24(22)32-25(29)4-2)19-14-15-23-20(16-19)17-31-27(30)28-23/h4-16H,2-3,17H2,1H3,(H,28,30)/b26-21+.
What are the key properties of [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).