(2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

C26H20N4O4 — CID 138857416

IUPAC(2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4ccccc4[nH]3)cc1)C2=O
InChIInChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
InChIKeyUNPLREWLHBUEMG-STZFKDTASA-N
MW452.47 g/mol
LogP3.25
Rot. Bonds6

About (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

(2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (PubChem CID 138857416) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
PubChem CID138857416
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name(2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4ccccc4[nH]3)cc1)C2=O
InChIInChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
InChIKeyUNPLREWLHBUEMG-STZFKDTASA-N
XLogP3.25
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (CID 138857416) is (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4ccccc4[nH]3)cc1)C2=O.
What is the InChIKey of (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The InChIKey is UNPLREWLHBUEMG-STZFKDTASA-N. The full InChI is InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-.
What are the key properties of (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
(2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is sourced from PubChem (CID 138857416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).