methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate

C17H14INO4 — CID 176522444

IUPACmethyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(I)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C17H14INO4/c1-22-12-6-7-13-14(9-12)17(16(21)23-2,19-15(13)20)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,20)
InChIKeyRJXSBUXRPWHVSB-UHFFFAOYSA-N
MW423.21 g/mol
LogP2.46
Rot. Bonds3

About methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate

methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522444) has the molecular formula C17H14INO4 and a molecular weight of 423.21 g/mol. Its IUPAC name is methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522444
Molecular FormulaC17H14INO4
Molecular Weight423.21 g/mol
Exact Mass423.00
IUPAC Namemethyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(I)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C17H14INO4/c1-22-12-6-7-13-14(9-12)17(16(21)23-2,19-15(13)20)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,20)
InChIKeyRJXSBUXRPWHVSB-UHFFFAOYSA-N
XLogP2.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-3,3-dimethylisoindolin-1-one
CID 10583876
Methyl 2-(1,3-dioxoisoindol-2-yl)-2-(3-iodo-4-methoxyphenyl)acetate
CID 44419855
5-Methoxy-3-phenyl-2,3-dihydroisoindol-1-one
CID 84736801
3,3-dibutyl-5-methoxy-2H-isoindol-1-one
CID 102523277
Methyl 2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]-2-methylpropanoate
CID 140125873
Methyl 1-allyl-5-fluoro-2-(4-methoxybenzyl)-3-oxoisoindoline-1-carboxylate
CID 167507109
Methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
CID 167507167
methyl (S)-1-allyl-5-fluoro-2-(4-methoxybenzyl)-3-oxoisoindoline-1-carboxylate
CID 169003735
methyl (1R)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 169003745
methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate
CID 174253218
methyl (1R)-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
CID 175867996
ethyl (1R)-1-[(1R)-3-imino-5-methoxy-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138973210

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate (CID 176522444) is methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(I)c2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is RJXSBUXRPWHVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO4/c1-22-12-6-7-13-14(9-12)17(16(21)23-2,19-15(13)20)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,20).
What are the key properties of methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 423.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-iodophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).