3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid

C24H20N2O5 — CID 3889418

IUPAC3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccccc2C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C24H20N2O5/c27-22-20-15-8-9-16(11-15)21(20)23(28)26(22)25-12-18-5-1-2-7-19(18)31-13-14-4-3-6-17(10-14)24(29)30/h1-10,12,15-16,20-21H,11,13H2,(H,29,30)
InChIKeyGHSISOZGJXZXAS-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.10
Rot. Bonds6

About 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid

3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 3889418) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID3889418
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccccc2C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C24H20N2O5/c27-22-20-15-8-9-16(11-15)21(20)23(28)26(22)25-12-18-5-1-2-7-19(18)31-13-14-4-3-6-17(10-14)24(29)30/h1-10,12,15-16,20-21H,11,13H2,(H,29,30)
InChIKeyGHSISOZGJXZXAS-UHFFFAOYSA-N
XLogP3.10
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.10
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

(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
3-[[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126413329
3-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4681231
3-[[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126408597
3-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 4238560
3-[[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126411780
4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2899938
(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763676
3-[[4-bromo-2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126414362
3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 4268743
(1R,2S,6S,7R)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306605
(1S,2R,6R,7S,8R,10S)-4-[(Z)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126099124

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 3889418) is 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccccc2C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is GHSISOZGJXZXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-22-20-15-8-9-16(11-15)21(20)23(28)26(22)25-12-18-5-1-2-7-19(18)31-13-14-4-3-6-17(10-14)24(29)30/h1-10,12,15-16,20-21H,11,13H2,(H,29,30).
What are the key properties of 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 416.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3889418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).