3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione

C16H17ClN2O5 — CID 1379075

IUPAC3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIInChI=1S/C16H17ClN2O5/c1-22-10-3-4-12(23-2)11(9-10)19-15(20)13(17)14(16(19)21)18-5-7-24-8-6-18/h3-4,9H,5-8H2,1-2H3
InChIKeyKMFXHEBBOCEAFT-UHFFFAOYSA-N
MW352.77 g/mol
LogP1.36
Rot. Bonds4

About 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione

3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione (PubChem CID 1379075) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
PubChem CID1379075
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIInChI=1S/C16H17ClN2O5/c1-22-10-3-4-12(23-2)11(9-10)19-15(20)13(17)14(16(19)21)18-5-7-24-8-6-18/h3-4,9H,5-8H2,1-2H3
InChIKeyKMFXHEBBOCEAFT-UHFFFAOYSA-N
XLogP1.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione (CID 1379075) is 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione is COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1.
What is the InChIKey of 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione?
The InChIKey is KMFXHEBBOCEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-22-10-3-4-12(23-2)11(9-10)19-15(20)13(17)14(16(19)21)18-5-7-24-8-6-18/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione?
3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione has a molecular weight of 352.77 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,5-dimethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione is sourced from PubChem (CID 1379075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).