methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate

C18H14INO4 — CID 167019726

IUPACmethyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
SMILESCOC(=O)C(CN1C(=O)c2ccccc2C1=O)c1ccc(I)cc1
InChIInChI=1S/C18H14INO4/c1-24-18(23)15(11-6-8-12(19)9-7-11)10-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3
InChIKeyPKTNBSNDFAQFNL-UHFFFAOYSA-N
MW435.22 g/mol
LogP2.84
Rot. Bonds4

About methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate

methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate (PubChem CID 167019726) has the molecular formula C18H14INO4 and a molecular weight of 435.22 g/mol. Its IUPAC name is methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
PubChem CID167019726
Molecular FormulaC18H14INO4
Molecular Weight435.22 g/mol
Exact Mass435.00
IUPAC Namemethyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
SMILESCOC(=O)C(CN1C(=O)c2ccccc2C1=O)c1ccc(I)cc1
InChIInChI=1S/C18H14INO4/c1-24-18(23)15(11-6-8-12(19)9-7-11)10-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3
InChIKeyPKTNBSNDFAQFNL-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
3-(1,3-dioxoisoindol-2-yl)-2-[4-tri(propan-2-yl)silyloxyphenyl]propanoic acid
CID 66599601
dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate
CID 42638687
methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
CID 102253584
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
potassium 2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate
CID 74083305
2-[(2R)-3-[hydroxy(methyl)amino]-2-methoxypropyl]isoindole-1,3-dione
CID 176956532
2-[2-(4-aminophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 43461566
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate?
The IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate (CID 167019726) is methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate.
What is the SMILES notation for methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate?
The canonical SMILES for methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate is COC(=O)C(CN1C(=O)c2ccccc2C1=O)c1ccc(I)cc1.
What is the InChIKey of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate?
The InChIKey is PKTNBSNDFAQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14INO4/c1-24-18(23)15(11-6-8-12(19)9-7-11)10-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3.
What are the key properties of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate?
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate has a molecular weight of 435.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate is sourced from PubChem (CID 167019726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).