5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

C19H12Cl2N2O5 — CID 5335892

IUPAC5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl
InChIInChI=1S/C19H12Cl2N2O5/c20-15-4-1-10(7-13(15)18(24)25)17-6-3-12(28-17)9-22-23-11-2-5-16(21)14(8-11)19(26)27/h1-9,23H,(H,24,25)(H,26,27)/b22-9+
InChIKeyOEYULIWTDFITKX-LSFURLLWSA-N
MW419.22 g/mol
LogP5.10
Rot. Bonds6

About 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 5335892) has the molecular formula C19H12Cl2N2O5 and a molecular weight of 419.22 g/mol. Its IUPAC name is 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID5335892
Molecular FormulaC19H12Cl2N2O5
Molecular Weight419.22 g/mol
Exact Mass418.01
IUPAC Name5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl
InChIInChI=1S/C19H12Cl2N2O5/c20-15-4-1-10(7-13(15)18(24)25)17-6-3-12(28-17)9-22-23-11-2-5-16(21)14(8-11)19(26)27/h1-9,23H,(H,24,25)(H,26,27)/b22-9+
InChIKeyOEYULIWTDFITKX-LSFURLLWSA-N
XLogP5.10
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.22
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 5335892) is 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl.
What is the InChIKey of 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is OEYULIWTDFITKX-LSFURLLWSA-N. The full InChI is InChI=1S/C19H12Cl2N2O5/c20-15-4-1-10(7-13(15)18(24)25)17-6-3-12(28-17)9-22-23-11-2-5-16(21)14(8-11)19(26)27/h1-9,23H,(H,24,25)(H,26,27)/b22-9+.
What are the key properties of 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 419.22 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 5335892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).