methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate

C17H12INO5 — CID 168516193

IUPACmethyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
SMILESCOC(=O)c1cc(I)c(N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C17H12INO5/c1-23-14-8-13(12(18)7-11(14)17(22)24-2)19-15(20)9-5-3-4-6-10(9)16(19)21/h3-8H,1-2H3
InChIKeyQWZZPKQHYFDXNP-UHFFFAOYSA-N
MW437.19 g/mol
LogP2.89
Rot. Bonds3

About methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate

methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate (PubChem CID 168516193) has the molecular formula C17H12INO5 and a molecular weight of 437.19 g/mol. Its IUPAC name is methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
PubChem CID168516193
Molecular FormulaC17H12INO5
Molecular Weight437.19 g/mol
Exact Mass436.98
IUPAC Namemethyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
SMILESCOC(=O)c1cc(I)c(N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C17H12INO5/c1-23-14-8-13(12(18)7-11(14)17(22)24-2)19-15(20)9-5-3-4-6-10(9)16(19)21/h3-8H,1-2H3
InChIKeyQWZZPKQHYFDXNP-UHFFFAOYSA-N
XLogP2.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
[(1R)-2-oxo-1,2-diphenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126181966
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126183804
3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
CID 168517187
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione
CID 59310058
methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate
CID 168519228
methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
CID 67632360
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
CID 1301297
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate?
The IUPAC name of methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate (CID 168516193) is methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate?
The canonical SMILES for methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate is COC(=O)c1cc(I)c(N2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate?
The InChIKey is QWZZPKQHYFDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO5/c1-23-14-8-13(12(18)7-11(14)17(22)24-2)19-15(20)9-5-3-4-6-10(9)16(19)21/h3-8H,1-2H3.
What are the key properties of methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate?
methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate has a molecular weight of 437.19 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate is sourced from PubChem (CID 168516193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).