2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

C59H55Cl9N4O10 — CID 162112500

IUPAC2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(Cl)c(Cl)c2)c[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1.CCOC(=O)c1ccc[nH]1.Cc1c(CC(=O)Cl)ccc(Cl)c1Cl.O=C(O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1
InChIInChI=1S/C15H13Cl2NO3.C15H15Cl2NO2.C13H11Cl2NO2.C9H7Cl3O.C7H9NO2/c1-2-21-15(20)13-7-10(8-18-13)14(19)6-9-3-4-11(16)12(17)5-9;1-2-20-15(19)14-8-11(9-18-14)4-3-10-5-6-12(16)13(17)7-10;14-10-4-3-8(5-11(10)15)1-2-9-6-12(13(17)18)16-7-9;1-5-6(4-8(11)13)2-3-7(10)9(5)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);2-3H,4H2,1H3;3-5,8H,2H2,1H3
InChIKeyZGIHKUYNUJGVRZ-UHFFFAOYSA-N
MW1299.18 g/mol
LogP16.81
Rot. Bonds18

About 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (PubChem CID 162112500) has the molecular formula C59H55Cl9N4O10 and a molecular weight of 1299.18 g/mol. Its IUPAC name is 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
PubChem CID162112500
Molecular FormulaC59H55Cl9N4O10
Molecular Weight1299.18 g/mol
Exact Mass1294.11
IUPAC Name2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(Cl)c(Cl)c2)c[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1.CCOC(=O)c1ccc[nH]1.Cc1c(CC(=O)Cl)ccc(Cl)c1Cl.O=C(O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1
InChIInChI=1S/C15H13Cl2NO3.C15H15Cl2NO2.C13H11Cl2NO2.C9H7Cl3O.C7H9NO2/c1-2-21-15(20)13-7-10(8-18-13)14(19)6-9-3-4-11(16)12(17)5-9;1-2-20-15(19)14-8-11(9-18-14)4-3-10-5-6-12(16)13(17)7-10;14-10-4-3-8(5-11(10)15)1-2-9-6-12(13(17)18)16-7-9;1-5-6(4-8(11)13)2-3-7(10)9(5)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);2-3H,4H2,1H3;3-5,8H,2H2,1H3
InChIKeyZGIHKUYNUJGVRZ-UHFFFAOYSA-N
XLogP16.81
TPSA213.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.18
LogP ≤ 516.81
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-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

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
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 7997154
4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate
CID 160807804
ethyl 4-[2-(2,4-difluorophenyl)acetyl]-1H-pyrrole-2-carboxylate
CID 66922005
4-(2-phenylethyl)-1H-pyrrole-2-carboxylic acid
CID 11845294
4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
CID 43340268
4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
CID 161158690
ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
CID 10083898
ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 18871128
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
2-(3,4-dichlorophenyl)-1-(2,6-dimethylphenyl)ethanone
CID 114026090

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (CID 162112500) is 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)Cc2ccc(Cl)c(Cl)c2)c[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1.CCOC(=O)c1ccc[nH]1.Cc1c(CC(=O)Cl)ccc(Cl)c1Cl.O=C(O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1.
What is the InChIKey of 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The InChIKey is ZGIHKUYNUJGVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3.C15H15Cl2NO2.C13H11Cl2NO2.C9H7Cl3O.C7H9NO2/c1-2-21-15(20)13-7-10(8-18-13)14(19)6-9-3-4-11(16)12(17)5-9;1-2-20-15(19)14-8-11(9-18-14)4-3-10-5-6-12(16)13(17)7-10;14-10-4-3-8(5-11(10)15)1-2-9-6-12(13(17)18)16-7-9;1-5-6(4-8(11)13)2-3-7(10)9(5)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);2-3H,4H2,1H3;3-5,8H,2H2,1H3.
What are the key properties of 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate has a molecular weight of 1299.18 g/mol, XLogP of 16.81, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-2-methylphenyl)acetyl chloride;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 162112500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).