2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione

C25H20Cl2N2O4 — CID 158353844

IUPAC2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione
SMILESC/N=C/c1cc(Cl)cc(Cl)c1O.CCC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3.C8H7Cl2NO/c1-2-15(19)11-7-9-12(10-8-11)18-16(20)13-5-3-4-6-14(13)17(18)21;1-11-4-5-2-6(9)3-7(10)8(5)12/h3-10H,2H2,1H3;2-4,12H,1H3/b;11-4+
InChIKeyGSQIAEPEHODACH-ANTNIJRQSA-N
MW483.35 g/mol
LogP5.83
Rot. Bonds4

About 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione

2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione (PubChem CID 158353844) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione
PubChem CID158353844
Molecular FormulaC25H20Cl2N2O4
Molecular Weight483.35 g/mol
Exact Mass482.08
IUPAC Name2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione
SMILESC/N=C/c1cc(Cl)cc(Cl)c1O.CCC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3.C8H7Cl2NO/c1-2-15(19)11-7-9-12(10-8-11)18-16(20)13-5-3-4-6-14(13)17(18)21;1-11-4-5-2-6(9)3-7(10)8(5)12/h3-10H,2H2,1H3;2-4,12H,1H3/b;11-4+
InChIKeyGSQIAEPEHODACH-ANTNIJRQSA-N
XLogP5.83
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.35
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione?
The IUPAC name of 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione (CID 158353844) is 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione is C/N=C/c1cc(Cl)cc(Cl)c1O.CCC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione?
The InChIKey is GSQIAEPEHODACH-ANTNIJRQSA-N. The full InChI is InChI=1S/C17H13NO3.C8H7Cl2NO/c1-2-15(19)11-7-9-12(10-8-11)18-16(20)13-5-3-4-6-14(13)17(18)21;1-11-4-5-2-6(9)3-7(10)8(5)12/h3-10H,2H2,1H3;2-4,12H,1H3/b;11-4+.
What are the key properties of 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione?
2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione has a molecular weight of 483.35 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(methyliminomethyl)phenol;2-(4-propanoylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 158353844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).