(2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid

C20H17NO5 — CID 88686426

IUPAC(2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
SMILESCC(C)N(C=O)c1cccc(/C=C2\Oc3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C20H17NO5/c1-12(2)21(11-22)15-5-3-4-13(8-15)9-18-19(23)16-10-14(20(24)25)6-7-17(16)26-18/h3-12H,1-2H3,(H,24,25)/b18-9-
InChIKeyWKHUTNIUJAJHFN-NVMNQCDNSA-N
MW351.36 g/mol
LogP3.37
Rot. Bonds5

About (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid

(2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid (PubChem CID 88686426) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
PubChem CID88686426
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
SMILESCC(C)N(C=O)c1cccc(/C=C2\Oc3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C20H17NO5/c1-12(2)21(11-22)15-5-3-4-13(8-15)9-18-19(23)16-10-14(20(24)25)6-7-17(16)26-18/h3-12H,1-2H3,(H,24,25)/b18-9-
InChIKeyWKHUTNIUJAJHFN-NVMNQCDNSA-N
XLogP3.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid (CID 88686426) is (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid is CC(C)N(C=O)c1cccc(/C=C2\Oc3ccc(C(=O)O)cc3C2=O)c1.
What is the InChIKey of (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
The InChIKey is WKHUTNIUJAJHFN-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12(2)21(11-22)15-5-3-4-13(8-15)9-18-19(23)16-10-14(20(24)25)6-7-17(16)26-18/h3-12H,1-2H3,(H,24,25)/b18-9-.
What are the key properties of (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
(2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 88686426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).