2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide

C21H19Cl2N3O4 — CID 11419494

IUPAC2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide
SMILESCn1cc(C(=O)NO)c(OCc2ccc(Cl)c(Cl)c2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C21H19Cl2N3O4/c1-26-11-15(20(27)25-29)19(30-12-14-7-8-16(22)17(23)9-14)18(26)21(28)24-10-13-5-3-2-4-6-13/h2-9,11,29H,10,12H2,1H3,(H,24,28)(H,25,27)
InChIKeyGPXNMRWAXPBAJL-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.96
Rot. Bonds7

About 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide

2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide (PubChem CID 11419494) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide
PubChem CID11419494
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide
SMILESCn1cc(C(=O)NO)c(OCc2ccc(Cl)c(Cl)c2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C21H19Cl2N3O4/c1-26-11-15(20(27)25-29)19(30-12-14-7-8-16(22)17(23)9-14)18(26)21(28)24-10-13-5-3-2-4-6-13/h2-9,11,29H,10,12H2,1H3,(H,24,28)(H,25,27)
InChIKeyGPXNMRWAXPBAJL-UHFFFAOYSA-N
XLogP3.96
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide (CID 11419494) is 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide is Cn1cc(C(=O)NO)c(OCc2ccc(Cl)c(Cl)c2)c1C(=O)NCc1ccccc1.
What is the InChIKey of 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide?
The InChIKey is GPXNMRWAXPBAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-26-11-15(20(27)25-29)19(30-12-14-7-8-16(22)17(23)9-14)18(26)21(28)24-10-13-5-3-2-4-6-13/h2-9,11,29H,10,12H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide?
2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide has a molecular weight of 448.31 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-3-[(3,4-dichlorophenyl)methoxy]-4-N-hydroxy-1-methylpyrrole-2,4-dicarboxamide is sourced from PubChem (CID 11419494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).