5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid

C25H15ClN2O5 — CID 6884195

IUPAC5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C25H15ClN2O5/c26-20-8-5-15(11-19(20)25(30)31)21-10-7-16(32-21)13-27-28-24(29)23-12-18-17-4-2-1-3-14(17)6-9-22(18)33-23/h1-13H,(H,28,29)(H,30,31)/b27-13+
InChIKeyFLKOSYUFXVTPTM-UVHMKAGCSA-N
MW458.86 g/mol
LogP5.96
Rot. Bonds5

About 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 6884195) has the molecular formula C25H15ClN2O5 and a molecular weight of 458.86 g/mol. Its IUPAC name is 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID6884195
Molecular FormulaC25H15ClN2O5
Molecular Weight458.86 g/mol
Exact Mass458.07
IUPAC Name5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C25H15ClN2O5/c26-20-8-5-15(11-19(20)25(30)31)21-10-7-16(32-21)13-27-28-24(29)23-12-18-17-4-2-1-3-14(17)6-9-22(18)33-23/h1-13H,(H,28,29)(H,30,31)/b27-13+
InChIKeyFLKOSYUFXVTPTM-UVHMKAGCSA-N
XLogP5.96
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 55.96
H-Bond Donors ≤ 52
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)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid (CID 6884195) is 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid is O=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is FLKOSYUFXVTPTM-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H15ClN2O5/c26-20-8-5-15(11-19(20)25(30)31)21-10-7-16(32-21)13-27-28-24(29)23-12-18-17-4-2-1-3-14(17)6-9-22(18)33-23/h1-13H,(H,28,29)(H,30,31)/b27-13+.
What are the key properties of 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 458.86 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 6884195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).