2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

C59H56Cl8N4O10 — CID 158594850

IUPAC2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2Cl)c[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1.CCOC(=O)c1ccc[nH]1.Cc1cc(Cl)ccc1CC(=O)Cl.O=C(O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1
InChIInChI=1S/C15H13Cl2NO3.C15H15Cl2NO2.C13H11Cl2NO2.C9H8Cl2O.C7H9NO2/c1-2-21-15(20)13-5-10(8-18-13)14(19)6-9-3-4-11(16)7-12(9)17;1-2-20-15(19)14-7-10(9-18-14)3-4-11-5-6-12(16)8-13(11)17;14-10-4-3-9(11(15)6-10)2-1-8-5-12(13(17)18)16-7-8;1-6-4-8(10)3-2-7(6)5-9(11)12;1-2-10-7(9)6-4-3-5-8-6/h3-5,7-8,18H,2,6H2,1H3;5-9,18H,2-4H2,1H3;3-7,16H,1-2H2,(H,17,18);2-4H,5H2,1H3;3-5,8H,2H2,1H3
InChIKeyHUWZNMCZBWHMPN-UHFFFAOYSA-N
MW1264.74 g/mol
LogP16.16
Rot. Bonds18

About 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (PubChem CID 158594850) has the molecular formula C59H56Cl8N4O10 and a molecular weight of 1264.74 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
PubChem CID158594850
Molecular FormulaC59H56Cl8N4O10
Molecular Weight1264.74 g/mol
Exact Mass1260.15
IUPAC Name2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2Cl)c[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1.CCOC(=O)c1ccc[nH]1.Cc1cc(Cl)ccc1CC(=O)Cl.O=C(O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1
InChIInChI=1S/C15H13Cl2NO3.C15H15Cl2NO2.C13H11Cl2NO2.C9H8Cl2O.C7H9NO2/c1-2-21-15(20)13-5-10(8-18-13)14(19)6-9-3-4-11(16)7-12(9)17;1-2-20-15(19)14-7-10(9-18-14)3-4-11-5-6-12(16)8-13(11)17;14-10-4-3-9(11(15)6-10)2-1-8-5-12(13(17)18)16-7-8;1-6-4-8(10)3-2-7(6)5-9(11)12;1-2-10-7(9)6-4-3-5-8-6/h3-5,7-8,18H,2,6H2,1H3;5-9,18H,2-4H2,1H3;3-7,16H,1-2H2,(H,17,18);2-4H,5H2,1H3;3-5,8H,2H2,1H3
InChIKeyHUWZNMCZBWHMPN-UHFFFAOYSA-N
XLogP16.16
TPSA213.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.74
LogP ≤ 516.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (CID 158594850) is 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2Cl)c[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1.CCOC(=O)c1ccc[nH]1.Cc1cc(Cl)ccc1CC(=O)Cl.O=C(O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The InChIKey is HUWZNMCZBWHMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3.C15H15Cl2NO2.C13H11Cl2NO2.C9H8Cl2O.C7H9NO2/c1-2-21-15(20)13-5-10(8-18-13)14(19)6-9-3-4-11(16)7-12(9)17;1-2-20-15(19)14-7-10(9-18-14)3-4-11-5-6-12(16)8-13(11)17;14-10-4-3-9(11(15)6-10)2-1-8-5-12(13(17)18)16-7-8;1-6-4-8(10)3-2-7(6)5-9(11)12;1-2-10-7(9)6-4-3-5-8-6/h3-5,7-8,18H,2,6H2,1H3;5-9,18H,2-4H2,1H3;3-7,16H,1-2H2,(H,17,18);2-4H,5H2,1H3;3-5,8H,2H2,1H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate has a molecular weight of 1264.74 g/mol, XLogP of 16.16, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158594850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).