5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide

C20H12ClFN2O3 — CID 126022126

IUPAC5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2ccc(F)cc2)o1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H12ClFN2O3/c21-14-3-7-18-13(9-14)10-19(27-18)20(25)24-23-11-16-6-8-17(26-16)12-1-4-15(22)5-2-12/h1-11H,(H,24,25)/b23-11+
InChIKeyNXWSSPBKWFVLIM-FOKLQQMPSA-N
MW382.78 g/mol
LogP5.25
Rot. Bonds4

About 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126022126) has the molecular formula C20H12ClFN2O3 and a molecular weight of 382.78 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126022126
Molecular FormulaC20H12ClFN2O3
Molecular Weight382.78 g/mol
Exact Mass382.05
IUPAC Name5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2ccc(F)cc2)o1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C20H12ClFN2O3/c21-14-3-7-18-13(9-14)10-19(27-18)20(25)24-23-11-16-6-8-17(26-16)12-1-4-15(22)5-2-12/h1-11H,(H,24,25)/b23-11+
InChIKeyNXWSSPBKWFVLIM-FOKLQQMPSA-N
XLogP5.25
TPSA67.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194311
5-chloro-N-[(E)-(5-iodofuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028421
4-[5-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 41017298
4-amino-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 18283704
N-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]furan-2-carboxamide
CID 126041118
N-[(E)-[5-(azepan-1-yl)furan-2-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126028715
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]furan-2-carboxamide
CID 29227500
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 6891757
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3104265
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 689480

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126022126) is 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(-c2ccc(F)cc2)o1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is NXWSSPBKWFVLIM-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H12ClFN2O3/c21-14-3-7-18-13(9-14)10-19(27-18)20(25)24-23-11-16-6-8-17(26-16)12-1-4-15(22)5-2-12/h1-11H,(H,24,25)/b23-11+.
What are the key properties of 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 382.78 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).