2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C15H8ClF7N2O3 — CID 126046649

IUPAC2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)cc1Cl
InChIInChI=1S/C15H8ClF7N2O3/c16-10-5-7(1-3-9(10)12(26)27)11-4-2-8(28-11)6-24-25-15(22,23)13(17,18)14(19,20)21/h1-6,25H,(H,26,27)/b24-6+
InChIKeySPLSPQQQDCBYLI-GFXGDVFHSA-N
MW432.68 g/mol
LogP5.01
Rot. Bonds6

About 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid

2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 126046649) has the molecular formula C15H8ClF7N2O3 and a molecular weight of 432.68 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID126046649
Molecular FormulaC15H8ClF7N2O3
Molecular Weight432.68 g/mol
Exact Mass432.01
IUPAC Name2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)cc1Cl
InChIInChI=1S/C15H8ClF7N2O3/c16-10-5-7(1-3-9(10)12(26)27)11-4-2-8(28-11)6-24-25-15(22,23)13(17,18)14(19,20)21/h1-6,25H,(H,26,27)/b24-6+
InChIKeySPLSPQQQDCBYLI-GFXGDVFHSA-N
XLogP5.01
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4060449
2-chloro-4-[5-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3429403
2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3269130
2-chloro-4-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126050897
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045435
N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 26074510
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
CID 58586325
N-[(Z)-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 9074232
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propan-1-amine
CID 126044668
2-amino-4-[5-[(hydrazinecarbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 175005479

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 126046649) is 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is SPLSPQQQDCBYLI-GFXGDVFHSA-N. The full InChI is InChI=1S/C15H8ClF7N2O3/c16-10-5-7(1-3-9(10)12(26)27)11-4-2-8(28-11)6-24-25-15(22,23)13(17,18)14(19,20)21/h1-6,25H,(H,26,27)/b24-6+.
What are the key properties of 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 432.68 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126046649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).