dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane

C63H67AlCl6F4N4O10 — CID 157448619

IUPACdichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane
SMILESCCOC(=O)c1cc(C(=O)Cc2cccc(F)c2)c(C)[nH]1.CCOC(=O)c1cc(CCc2cccc(F)c2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CCc1cccc(F)c1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1cccc(F)c1
InChIInChI=1S/C16H16FNO3.C16H18FNO2.C14H14FNO2.C8H6ClFO.C8H11NO2.CH2Cl2.Al.3ClH/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-5-4-6-12(17)7-11;1-3-20-16(19)15-10-13(11(2)18-15)8-7-12-5-4-6-14(17)9-12;1-9-11(8-13(16-9)14(17)18)6-5-10-3-2-4-12(15)7-10;9-8(11)5-6-2-1-3-7(10)4-6;1-3-11-8(10)7-5-4-6(2)9-7;2-1-3;;;;/h4-7,9,18H,3,8H2,1-2H3;4-6,9-10,18H,3,7-8H2,1-2H3;2-4,7-8,16H,5-6H2,1H3,(H,17,18);1-4H,5H2;4-5,9H,3H2,1-2H3;1H2;;3*1H/q;;;;;;+3;;;/p-3
InChIKeyBSNJUVCQSZNAGP-UHFFFAOYSA-K
MW1355.94 g/mol
LogP16.18
Rot. Bonds18

About dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane

dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane (PubChem CID 157448619) has the molecular formula C63H67AlCl6F4N4O10 and a molecular weight of 1355.94 g/mol. Its IUPAC name is dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane.

Molecular Properties

Compound Namedichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane
PubChem CID157448619
Molecular FormulaC63H67AlCl6F4N4O10
Molecular Weight1355.94 g/mol
Exact Mass1352.27
IUPAC Namedichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane
SMILESCCOC(=O)c1cc(C(=O)Cc2cccc(F)c2)c(C)[nH]1.CCOC(=O)c1cc(CCc2cccc(F)c2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CCc1cccc(F)c1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1cccc(F)c1
InChIInChI=1S/C16H16FNO3.C16H18FNO2.C14H14FNO2.C8H6ClFO.C8H11NO2.CH2Cl2.Al.3ClH/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-5-4-6-12(17)7-11;1-3-20-16(19)15-10-13(11(2)18-15)8-7-12-5-4-6-14(17)9-12;1-9-11(8-13(16-9)14(17)18)6-5-10-3-2-4-12(15)7-10;9-8(11)5-6-2-1-3-7(10)4-6;1-3-11-8(10)7-5-4-6(2)9-7;2-1-3;;;;/h4-7,9,18H,3,8H2,1-2H3;4-6,9-10,18H,3,7-8H2,1-2H3;2-4,7-8,16H,5-6H2,1H3,(H,17,18);1-4H,5H2;4-5,9H,3H2,1-2H3;1H2;;3*1H/q;;;;;;+3;;;/p-3
InChIKeyBSNJUVCQSZNAGP-UHFFFAOYSA-K
XLogP16.18
TPSA213.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.94
LogP ≤ 516.18
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane?
The IUPAC name of dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane (CID 157448619) is dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane.
What is the SMILES notation for dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane?
The canonical SMILES for dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane is CCOC(=O)c1cc(C(=O)Cc2cccc(F)c2)c(C)[nH]1.CCOC(=O)c1cc(CCc2cccc(F)c2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CCc1cccc(F)c1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1cccc(F)c1.
What is the InChIKey of dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane?
The InChIKey is BSNJUVCQSZNAGP-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H16FNO3.C16H18FNO2.C14H14FNO2.C8H6ClFO.C8H11NO2.CH2Cl2.Al.3ClH/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-5-4-6-12(17)7-11;1-3-20-16(19)15-10-13(11(2)18-15)8-7-12-5-4-6-14(17)9-12;1-9-11(8-13(16-9)14(17)18)6-5-10-3-2-4-12(15)7-10;9-8(11)5-6-2-1-3-7(10)4-6;1-3-11-8(10)7-5-4-6(2)9-7;2-1-3;;;;/h4-7,9,18H,3,8H2,1-2H3;4-6,9-10,18H,3,7-8H2,1-2H3;2-4,7-8,16H,5-6H2,1H3,(H,17,18);1-4H,5H2;4-5,9H,3H2,1-2H3;1H2;;3*1H/q;;;;;;+3;;;/p-3.
What are the key properties of dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane?
dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane has a molecular weight of 1355.94 g/mol, XLogP of 16.18, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;ethyl 4-[2-(3-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;2-(3-fluorophenyl)acetyl chloride;4-[2-(3-fluorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;trichloroalumane is sourced from PubChem (CID 157448619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).