2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid

C18H12ClNO3 — CID 3321365

IUPAC2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(/C=N/c3ccccc3)o2)ccc1Cl
InChIInChI=1S/C18H12ClNO3/c19-16-8-6-12(10-15(16)18(21)22)17-9-7-14(23-17)11-20-13-4-2-1-3-5-13/h1-11H,(H,21,22)/b20-11+
InChIKeyDGUDSLNHVBWNON-RGVLZGJSSA-N
MW325.75 g/mol
LogP5.05
Rot. Bonds4

About 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid

2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid (PubChem CID 3321365) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid
PubChem CID3321365
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(/C=N/c3ccccc3)o2)ccc1Cl
InChIInChI=1S/C18H12ClNO3/c19-16-8-6-12(10-15(16)18(21)22)17-9-7-14(23-17)11-20-13-4-2-1-3-5-13/h1-11H,(H,21,22)/b20-11+
InChIKeyDGUDSLNHVBWNON-RGVLZGJSSA-N
XLogP5.05
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.75
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid (CID 3321365) is 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(/C=N/c3ccccc3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid?
The InChIKey is DGUDSLNHVBWNON-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H12ClNO3/c19-16-8-6-12(10-15(16)18(21)22)17-9-7-14(23-17)11-20-13-4-2-1-3-5-13/h1-11H,(H,21,22)/b20-11+.
What are the key properties of 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid?
2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid has a molecular weight of 325.75 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-(phenyliminomethyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 3321365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).