3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid

C22H18N2O5 — CID 5336536

IUPAC3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)c1
InChIInChI=1S/C22H18N2O5/c25-20-18-12-4-5-13(7-6-12)19(18)21(26)24(20)23-11-16-8-9-17(29-16)14-2-1-3-15(10-14)22(27)28/h1-5,8-13,18-19H,6-7H2,(H,27,28)/b23-11+
InChIKeyYWXAEKYBZLFIKF-FOKLQQMPSA-N
MW390.40 g/mol
LogP3.18
Rot. Bonds4

About 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid

3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid (PubChem CID 5336536) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
PubChem CID5336536
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)c1
InChIInChI=1S/C22H18N2O5/c25-20-18-12-4-5-13(7-6-12)19(18)21(26)24(20)23-11-16-8-9-17(29-16)14-2-1-3-15(10-14)22(27)28/h1-5,8-13,18-19H,6-7H2,(H,27,28)/b23-11+
InChIKeyYWXAEKYBZLFIKF-FOKLQQMPSA-N
XLogP3.18
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126408962
3-[5-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]furan-2-yl]benzoic acid
CID 2929628
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126409114
(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414426
3-[5-[(Z)-[(1R,2S,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 7452639
3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 11905172
(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124908706
2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 124920174
methyl 3-[5-[(Z)-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 99721412
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126412910
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129439847

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid (CID 5336536) is 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)c1.
What is the InChIKey of 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid?
The InChIKey is YWXAEKYBZLFIKF-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-20-18-12-4-5-13(7-6-12)19(18)21(26)24(20)23-11-16-8-9-17(29-16)14-2-1-3-15(10-14)22(27)28/h1-5,8-13,18-19H,6-7H2,(H,27,28)/b23-11+.
What are the key properties of 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 390.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5336536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).