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

C19H12Cl2N2O5 — CID 91933090

IUPAC5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(/N=N/Cc2ccc(-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/h1-8H,9H2,(H,24,25)(H,26,27)/b23-22+
InChIKeyBSNUGPUYUHABNL-GHVJWSGMSA-N
MW419.22 g/mol
LogP5.93
Rot. Bonds6

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

5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 91933090) has the molecular formula C19H12Cl2N2O5 and a molecular weight of 419.22 g/mol. Its IUPAC name is 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID91933090
Molecular FormulaC19H12Cl2N2O5
Molecular Weight419.22 g/mol
Exact Mass418.01
IUPAC Name5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(/N=N/Cc2ccc(-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/h1-8H,9H2,(H,24,25)(H,26,27)/b23-22+
InChIKeyBSNUGPUYUHABNL-GHVJWSGMSA-N
XLogP5.93
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.22
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-5-{5-[2-(4-chlorophenyl)carbonohydrazonoyl]-2-furyl}benzoic acid
CID 5341766
5-{5-[(E)-[2-(3-Carboxy-4-chlorophenyl)hydrazin-1-ylidene]methyl]furan-2-YL}-2-chlorobenzoic acid
CID 5335892
2-(2-((5-(2-Chlorophenyl)furan-2-yl)methylene)hydrazinyl)benzoic acid
CID 44631847
2-Chloranyl-5-[2-[[5-(4-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
CID 91897850
CID 2859428
CID 2859428
2-chloro-5-{5-[(Z)-(phenylimino)methyl]furan-2-yl}benzoic acid
CID 3321365
5-[5-[(4-Carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 1276352
5-[5-[[(3-Carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 2858908
4-Chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 4686867
2-Chloro-5-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 5244271
5-[5-[(Z)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 5724658
2-chloro-5-[5-[(Z)-[(4-chlorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5724754

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 91933090) is 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid is O=C(O)c1cc(/N=N/Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl.
What is the InChIKey of 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is BSNUGPUYUHABNL-GHVJWSGMSA-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/h1-8H,9H2,(H,24,25)(H,26,27)/b23-22+.
What are the key properties of 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 419.22 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 91933090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).