2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione

C17H16N2O3 — CID 25270868

IUPAC2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc(N(C)C)cc1)C2=O
InChIInChI=1S/C17H16N2O3/c1-18(2)11-4-6-12(7-5-11)19-16(20)14-9-8-13(22-3)10-15(14)17(19)21/h4-10H,1-3H3
InChIKeyLLWDDULGJOBRFS-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.56
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione

2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione (PubChem CID 25270868) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
PubChem CID25270868
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc(N(C)C)cc1)C2=O
InChIInChI=1S/C17H16N2O3/c1-18(2)11-4-6-12(7-5-11)19-16(20)14-9-8-13(22-3)10-15(14)17(19)21/h4-10H,1-3H3
InChIKeyLLWDDULGJOBRFS-UHFFFAOYSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
7,18-bis[4-(dimethylamino)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58203057
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
2-(4-hydroxyphenyl)-5-[2-[2-(4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]oxyethoxy]isoindole-1,3-dione
CID 2259703
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599755
5-amino-2-(3,5-dimethoxyphenyl)isoindole-1,3-dione
CID 86258282
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 90181073

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione (CID 25270868) is 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione is COc1ccc2c(c1)C(=O)N(c1ccc(N(C)C)cc1)C2=O.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione?
The InChIKey is LLWDDULGJOBRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-18(2)11-4-6-12(7-5-11)19-16(20)14-9-8-13(22-3)10-15(14)17(19)21/h4-10H,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione?
2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione has a molecular weight of 296.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione is sourced from PubChem (CID 25270868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).