2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride

C16H16ClNO3 — CID 86654678

IUPAC2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride
SMILESCOCCn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Cl
InChIInChI=1S/C16H16ClNO3/c1-11-10-13(12-6-4-3-5-7-12)14(15(19)16(17)20)18(11)8-9-21-2/h3-7,10H,8-9H2,1-2H3
InChIKeyFDFSSWQSIVRCRI-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.06
Rot. Bonds6

About 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride

2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride (PubChem CID 86654678) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride
PubChem CID86654678
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride
SMILESCOCCn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Cl
InChIInChI=1S/C16H16ClNO3/c1-11-10-13(12-6-4-3-5-7-12)14(15(19)16(17)20)18(11)8-9-21-2/h3-7,10H,8-9H2,1-2H3
InChIKeyFDFSSWQSIVRCRI-UHFFFAOYSA-N
XLogP3.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride (CID 86654678) is 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride?
The canonical SMILES for 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride is COCCn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Cl.
What is the InChIKey of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride?
The InChIKey is FDFSSWQSIVRCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11-10-13(12-6-4-3-5-7-12)14(15(19)16(17)20)18(11)8-9-21-2/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride?
2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride has a molecular weight of 305.76 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 86654678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).