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

C24H18I2N2O5 — CID 126411780

IUPAC3-[[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
SMILESO=C(O)c1cccc(COc2c(I)cc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2I)c1
InChIInChI=1S/C24H18I2N2O5/c25-17-7-13(8-18(26)21(17)33-11-12-2-1-3-16(6-12)24(31)32)10-27-28-22(29)19-14-4-5-15(9-14)20(19)23(28)30/h1-8,10,14-15,19-20H,9,11H2,(H,31,32)/t14-,15-,19-,20+/m0/s1
InChIKeyTYORFPFNKQHRGL-HZVDNRATSA-N
MW668.23 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 126411780) has the molecular formula C24H18I2N2O5 and a molecular weight of 668.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID126411780
Molecular FormulaC24H18I2N2O5
Molecular Weight668.23 g/mol
Exact Mass667.93
IUPAC Name3-[[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
SMILESO=C(O)c1cccc(COc2c(I)cc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2I)c1
InChIInChI=1S/C24H18I2N2O5/c25-17-7-13(8-18(26)21(17)33-11-12-2-1-3-16(6-12)24(31)32)10-27-28-22(29)19-14-4-5-15(9-14)20(19)23(28)30/h1-8,10,14-15,19-20H,9,11H2,(H,31,32)/t14-,15-,19-,20+/m0/s1
InChIKeyTYORFPFNKQHRGL-HZVDNRATSA-N
XLogP4.31
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.23
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 5042114
3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3889418
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-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
4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4281418
4-[[2,6-dibromo-4-[[(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 126412688
(1R,2S,6R,7R)-4-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408740
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
4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3119312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cccc(COc2c(I)cc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2I)c1.
What is the InChIKey of 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?
The InChIKey is TYORFPFNKQHRGL-HZVDNRATSA-N. The full InChI is InChI=1S/C24H18I2N2O5/c25-17-7-13(8-18(26)21(17)33-11-12-2-1-3-16(6-12)24(31)32)10-27-28-22(29)19-14-4-5-15(9-14)20(19)23(28)30/h1-8,10,14-15,19-20H,9,11H2,(H,31,32)/t14-,15-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.23 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126411780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).