3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid

C19H12INO4 — CID 143921828

IUPAC3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC2=CI=CC=C2/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C19H12INO4/c22-18-15(14-6-7-20-10-16(14)21-18)9-13-4-5-17(25-13)11-2-1-3-12(8-11)19(23)24/h1-10H,(H,21,22)(H,23,24)/b15-9+
InChIKeyUHQAILWKZDOSPP-OQLLNIDSSA-N
MW445.21 g/mol
LogP3.71
Rot. Bonds3

About 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 143921828) has the molecular formula C19H12INO4 and a molecular weight of 445.21 g/mol. Its IUPAC name is 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID143921828
Molecular FormulaC19H12INO4
Molecular Weight445.21 g/mol
Exact Mass444.98
IUPAC Name3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC2=CI=CC=C2/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C19H12INO4/c22-18-15(14-6-7-20-10-16(14)21-18)9-13-4-5-17(25-13)11-2-1-3-12(8-11)19(23)24/h1-10H,(H,21,22)(H,23,24)/b15-9+
InChIKeyUHQAILWKZDOSPP-OQLLNIDSSA-N
XLogP3.71
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

3-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135628756
3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3892066
5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389363
3-[5-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 90700708
3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893570
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
3-[5-[(E)-[1-(3-chloro-4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1273139
5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 6210283
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid
CID 126123771
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 7316182
3-[5-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135508984

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid (CID 143921828) is 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NC2=CI=CC=C2/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is UHQAILWKZDOSPP-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H12INO4/c22-18-15(14-6-7-20-10-16(14)21-18)9-13-4-5-17(25-13)11-2-1-3-12(8-11)19(23)24/h1-10H,(H,21,22)(H,23,24)/b15-9+.
What are the key properties of 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 445.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 143921828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).