2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid

C19H14F3NO4 — CID 162647522

IUPAC2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C19H14F3NO4/c20-19(21,22)14-8-5-12(6-9-14)4-7-13-2-1-3-15-18(13)27-17(26)11-23(15)10-16(24)25/h1-9H,10-11H2,(H,24,25)/b7-4+
InChIKeyHARGMXVTTDKSME-QPJJXVBHSA-N
MW377.32 g/mol
LogP3.69
Rot. Bonds4

About 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid

2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162647522) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162647522
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Name2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C19H14F3NO4/c20-19(21,22)14-8-5-12(6-9-14)4-7-13-2-1-3-15-18(13)27-17(26)11-23(15)10-16(24)25/h1-9H,10-11H2,(H,24,25)/b7-4+
InChIKeyHARGMXVTTDKSME-QPJJXVBHSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162647522) is 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is HARGMXVTTDKSME-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H14F3NO4/c20-19(21,22)14-8-5-12(6-9-14)4-7-13-2-1-3-15-18(13)27-17(26)11-23(15)10-16(24)25/h1-9H,10-11H2,(H,24,25)/b7-4+.
What are the key properties of 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 377.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162647522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).