3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine

C26H24Cl4N2O9 — CID 159124791

IUPAC3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN)c(OC)c1.COc1ccc(CN2C(=O)C(Cl)=C(Cl)C2=O)c(OC)c1.O=C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H11Cl2NO4.C9H13NO2.C4Cl2O3/c1-19-8-4-3-7(9(5-8)20-2)6-16-12(17)10(14)11(15)13(16)18;1-11-8-4-3-7(6-10)9(5-8)12-2;5-1-2(6)4(8)9-3(1)7/h3-5H,6H2,1-2H3;3-5H,6,10H2,1-2H3;
InChIKeyKGDKXXLHKWRUTE-UHFFFAOYSA-N
MW650.30 g/mol
LogP4.18
Rot. Bonds7

About 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine

3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine (PubChem CID 159124791) has the molecular formula C26H24Cl4N2O9 and a molecular weight of 650.30 g/mol. Its IUPAC name is 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound Name3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine
PubChem CID159124791
Molecular FormulaC26H24Cl4N2O9
Molecular Weight650.30 g/mol
Exact Mass648.02
IUPAC Name3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN)c(OC)c1.COc1ccc(CN2C(=O)C(Cl)=C(Cl)C2=O)c(OC)c1.O=C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H11Cl2NO4.C9H13NO2.C4Cl2O3/c1-19-8-4-3-7(9(5-8)20-2)6-16-12(17)10(14)11(15)13(16)18;1-11-8-4-3-7(6-10)9(5-8)12-2;5-1-2(6)4(8)9-3(1)7/h3-5H,6H2,1-2H3;3-5H,6,10H2,1-2H3;
InChIKeyKGDKXXLHKWRUTE-UHFFFAOYSA-N
XLogP4.18
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl)methanamine;4-methoxyaniline
CID 70411207
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
[3-[(2,4-dimethoxyphenyl)methyl]oxetan-3-yl]methanamine
CID 116930487
5-amino-1-[(2,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484405
(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene
CID 158968323
[2-(4-chloro-3-methylphenoxy)-4-methoxyphenyl]methanamine
CID 81299924
7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 70886661
[4-(fluoromethoxy)-2-methoxyphenyl]methanamine;hydrochloride
CID 142687563
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine?
The IUPAC name of 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine (CID 159124791) is 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine?
The canonical SMILES for 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine is COc1ccc(CN)c(OC)c1.COc1ccc(CN2C(=O)C(Cl)=C(Cl)C2=O)c(OC)c1.O=C1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine?
The InChIKey is KGDKXXLHKWRUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4.C9H13NO2.C4Cl2O3/c1-19-8-4-3-7(9(5-8)20-2)6-16-12(17)10(14)11(15)13(16)18;1-11-8-4-3-7(6-10)9(5-8)12-2;5-1-2(6)4(8)9-3(1)7/h3-5H,6H2,1-2H3;3-5H,6,10H2,1-2H3;.
What are the key properties of 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine?
3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine has a molecular weight of 650.30 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 159124791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).