2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate

C20H24ClNO4 — CID 66914809

IUPAC2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)OCCCCl)n(CC)c1C
InChIInChI=1S/C20H24ClNO4/c1-4-22-14(3)16(19(23)25-5-2)17(15-10-7-6-8-11-15)18(22)20(24)26-13-9-12-21/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyHZMPHMQYEQZMCN-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.45
Rot. Bonds8

About 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate

2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate (PubChem CID 66914809) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
PubChem CID66914809
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)OCCCCl)n(CC)c1C
InChIInChI=1S/C20H24ClNO4/c1-4-22-14(3)16(19(23)25-5-2)17(15-10-7-6-8-11-15)18(22)20(24)26-13-9-12-21/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyHZMPHMQYEQZMCN-UHFFFAOYSA-N
XLogP4.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate (CID 66914809) is 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate is CCOC(=O)c1c(-c2ccccc2)c(C(=O)OCCCCl)n(CC)c1C.
What is the InChIKey of 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
The InChIKey is HZMPHMQYEQZMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-4-22-14(3)16(19(23)25-5-2)17(15-10-7-6-8-11-15)18(22)20(24)26-13-9-12-21/h6-8,10-11H,4-5,9,12-13H2,1-3H3.
What are the key properties of 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate has a molecular weight of 377.87 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 66914809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).