2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C17H12ClNO4 — CID 24761570

IUPAC2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Oc2ccccc21
InChIInChI=1S/C17H12ClNO4/c18-12-5-3-4-11(8-12)9-15-17(22)19(10-16(20)21)13-6-1-2-7-14(13)23-15/h1-9H,10H2,(H,20,21)/b15-9-
InChIKeyURUFNZAKCQBPLU-DHDCSXOGSA-N
MW329.74 g/mol
LogP3.19
Rot. Bonds3

About 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 24761570) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID24761570
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Oc2ccccc21
InChIInChI=1S/C17H12ClNO4/c18-12-5-3-4-11(8-12)9-15-17(22)19(10-16(20)21)13-6-1-2-7-14(13)23-15/h1-9H,10H2,(H,20,21)/b15-9-
InChIKeyURUFNZAKCQBPLU-DHDCSXOGSA-N
XLogP3.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 24761570) is 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Oc2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is URUFNZAKCQBPLU-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-12-5-3-4-11(8-12)9-15-17(22)19(10-16(20)21)13-6-1-2-7-14(13)23-15/h1-9H,10H2,(H,20,21)/b15-9-.
What are the key properties of 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 329.74 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 24761570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).