1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione

C18H14ClNO3 — CID 110583813

IUPAC1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Cl)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H14ClNO3/c1-23-14-10-6-5-9-13(14)15-16(19)18(22)20(17(15)21)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyFDONTOAEIGIVBM-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.21
Rot. Bonds4

About 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110583813) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110583813
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Cl)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H14ClNO3/c1-23-14-10-6-5-9-13(14)15-16(19)18(22)20(17(15)21)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyFDONTOAEIGIVBM-UHFFFAOYSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110583813) is 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Cl)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is FDONTOAEIGIVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-23-14-10-6-5-9-13(14)15-16(19)18(22)20(17(15)21)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 327.77 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110583813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).