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

C24H19NO4 — CID 162650713

IUPAC2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(-c4ccccc4)cc3)cccc21
InChIInChI=1S/C24H19NO4/c26-22(27)15-25-16-23(28)29-24-20(7-4-8-21(24)25)14-11-17-9-12-19(13-10-17)18-5-2-1-3-6-18/h1-14H,15-16H2,(H,26,27)/b14-11+
InChIKeyRGVAJXWMHGZEQP-SDNWHVSQSA-N
MW385.42 g/mol
LogP4.33
Rot. Bonds5

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

2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162650713) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162650713
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(-c4ccccc4)cc3)cccc21
InChIInChI=1S/C24H19NO4/c26-22(27)15-25-16-23(28)29-24-20(7-4-8-21(24)25)14-11-17-9-12-19(13-10-17)18-5-2-1-3-6-18/h1-14H,15-16H2,(H,26,27)/b14-11+
InChIKeyRGVAJXWMHGZEQP-SDNWHVSQSA-N
XLogP4.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.33
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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Related Compounds

3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid
CID 197383
2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162645015
2-[7-(4-Tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162647489
2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162647522
2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162656096
2-[8-[(E)-2-(4-methylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162657085
2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162659846
2-[8-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162660021
Aldose reductase-IN-5
CID 162661130
2-[7-(4-Naphthalen-1-ylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162668013
2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162669033
2-[2-Oxo-7-(4-phenylphenyl)-1,3-benzoxazol-3-yl]acetic acid
CID 162674009

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162650713) is 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(-c4ccccc4)cc3)cccc21.
What is the InChIKey of 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is RGVAJXWMHGZEQP-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H19NO4/c26-22(27)15-25-16-23(28)29-24-20(7-4-8-21(24)25)14-11-17-9-12-19(13-10-17)18-5-2-1-3-6-18/h1-14H,15-16H2,(H,26,27)/b14-11+.
What are the key properties of 2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 4.33, 5 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-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162650713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).