2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride

C17H18ClNO3 — CID 87202679

IUPAC2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride
SMILESCCCOCc1c(C)[nH]c(C(=O)C(=O)Cl)c1-c1ccccc1
InChIInChI=1S/C17H18ClNO3/c1-3-9-22-10-13-11(2)19-15(16(20)17(18)21)14(13)12-7-5-4-6-8-12/h4-8,19H,3,9-10H2,1-2H3
InChIKeyINSJAINEOIJAQW-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.86
Rot. Bonds7

About 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride

2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride (PubChem CID 87202679) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride
PubChem CID87202679
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride
SMILESCCCOCc1c(C)[nH]c(C(=O)C(=O)Cl)c1-c1ccccc1
InChIInChI=1S/C17H18ClNO3/c1-3-9-22-10-13-11(2)19-15(16(20)17(18)21)14(13)12-7-5-4-6-8-12/h4-8,19H,3,9-10H2,1-2H3
InChIKeyINSJAINEOIJAQW-UHFFFAOYSA-N
XLogP3.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride (CID 87202679) is 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride?
The canonical SMILES for 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride is CCCOCc1c(C)[nH]c(C(=O)C(=O)Cl)c1-c1ccccc1.
What is the InChIKey of 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride?
The InChIKey is INSJAINEOIJAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-3-9-22-10-13-11(2)19-15(16(20)17(18)21)14(13)12-7-5-4-6-8-12/h4-8,19H,3,9-10H2,1-2H3.
What are the key properties of 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride?
2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride has a molecular weight of 319.79 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-phenyl-4-(propoxymethyl)-1H-pyrrol-2-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 87202679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).