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

C18H15NO4 — CID 162675375

IUPAC2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C18H15NO4/c20-16(21)11-19-12-17(22)23-18-14(7-4-8-15(18)19)10-9-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,20,21)/b10-9+
InChIKeySQKVLCOTFDSXBV-MDZDMXLPSA-N
MW309.32 g/mol
LogP2.67
Rot. Bonds4

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

2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162675375) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162675375
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C18H15NO4/c20-16(21)11-19-12-17(22)23-18-14(7-4-8-15(18)19)10-9-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,20,21)/b10-9+
InChIKeySQKVLCOTFDSXBV-MDZDMXLPSA-N
XLogP2.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.67
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'}

Analyze 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid
CID 197383
2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 535625
(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 3239077
Batoprazine
CID 184839
2-(2-Oxo-7-phenyl-1,3-benzoxazol-3-yl)acetic acid
CID 162644768
2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162645015
2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162647522
2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162650713
2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162652059
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-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162658266

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162675375) is 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccccc3)cccc21.
What is the InChIKey of 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is SQKVLCOTFDSXBV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16(21)11-19-12-17(22)23-18-14(7-4-8-15(18)19)10-9-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,20,21)/b10-9+.
What are the key properties of 2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 2.67, 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-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162675375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).