(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid

C16H11NO5 — CID 25030054

IUPAC(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)o1
InChIInChI=1S/C16H11NO5/c18-15(19)8-7-10-5-6-11(21-10)9-14-16(20)17-12-3-1-2-4-13(12)22-14/h1-9H,(H,17,20)(H,18,19)/b8-7+,14-9-
InChIKeyQYMGFXUIWSRNLG-ZHCWNNSNSA-N
MW297.27 g/mol
LogP2.75
Rot. Bonds3

About (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid

(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid (PubChem CID 25030054) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid
PubChem CID25030054
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)o1
InChIInChI=1S/C16H11NO5/c18-15(19)8-7-10-5-6-11(21-10)9-14-16(20)17-12-3-1-2-4-13(12)22-14/h1-9H,(H,17,20)(H,18,19)/b8-7+,14-9-
InChIKeyQYMGFXUIWSRNLG-ZHCWNNSNSA-N
XLogP2.75
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-cyclopropyl-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide
CID 25028632
(E)-N-(3,5-dimethylphenyl)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enamide
CID 25028415
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid
CID 25030051
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 23574516
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378
[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
CID 139665515
2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 91308486
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 5190398

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid (CID 25030054) is (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)o1.
What is the InChIKey of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is QYMGFXUIWSRNLG-ZHCWNNSNSA-N. The full InChI is InChI=1S/C16H11NO5/c18-15(19)8-7-10-5-6-11(21-10)9-14-16(20)17-12-3-1-2-4-13(12)22-14/h1-9H,(H,17,20)(H,18,19)/b8-7+,14-9-.
What are the key properties of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 297.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 25030054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).