sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane

C89H120AlCl10N5NaO23+ — CID 157187775

IUPACsodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane
SMILESC.C.C.CC(=O)O.CC(C)=O.CCOC(=O)C(N=O)=C(C)O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c(C)[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)cc2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.COC(CC(C)=O)OC.Cc1[nH]c(C(=O)O)cc1CCc1ccc(Cl)cc1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C16H16ClNO3.C16H18ClNO2.C14H14ClNO2.C8H6Cl2O.C8H11NO2.C6H9NO4.C6H12O3.C6H10O3.C3H6O.C2H4O2.CH2Cl2.3CH4.Al.3ClH.Na/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-4-6-12(17)7-5-11;1-3-20-16(19)15-10-13(11(2)18-15)7-4-12-5-8-14(17)9-6-12;1-9-11(8-13(16-9)14(17)18)5-2-10-3-6-12(15)7-4-10;9-7-3-1-6(2-4-7)5-8(10)11;1-3-11-8(10)7-5-4-6(2)9-7;1-3-11-6(9)5(7-10)4(2)8;1-5(7)4-6(8-2)9-3;1-3-9-6(8)4-5(2)7;1-3(2)4;1-2(3)4;2-1-3;;;;;;;;/h4-7,9,18H,3,8H2,1-2H3;5-6,8-10,18H,3-4,7H2,1-2H3;3-4,6-8,16H,2,5H2,1H3,(H,17,18);1-4H,5H2;4-5,9H,3H2,1-2H3;8H,3H2,1-2H3;6H,4H2,1-3H3;3-4H2,1-2H3;1-2H3;1H3,(H,3,4);1H2;3*1H4;;3*1H;/q;;;;;;;;;;;;;;+3;;;;+1/p-3
InChIKeyZMAFFVNVNXAIJJ-UHFFFAOYSA-K
MW2032.45 g/mol
LogP20.05
Rot. Bonds28

About sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane

sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane (PubChem CID 157187775) has the molecular formula C89H120AlCl10N5NaO23+ and a molecular weight of 2032.45 g/mol. Its IUPAC name is sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane.

Molecular Properties

Compound Namesodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane
PubChem CID157187775
Molecular FormulaC89H120AlCl10N5NaO23+
Molecular Weight2032.45 g/mol
Exact Mass2026.50
IUPAC Namesodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane
SMILESC.C.C.CC(=O)O.CC(C)=O.CCOC(=O)C(N=O)=C(C)O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c(C)[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)cc2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.COC(CC(C)=O)OC.Cc1[nH]c(C(=O)O)cc1CCc1ccc(Cl)cc1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C16H16ClNO3.C16H18ClNO2.C14H14ClNO2.C8H6Cl2O.C8H11NO2.C6H9NO4.C6H12O3.C6H10O3.C3H6O.C2H4O2.CH2Cl2.3CH4.Al.3ClH.Na/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-4-6-12(17)7-5-11;1-3-20-16(19)15-10-13(11(2)18-15)7-4-12-5-8-14(17)9-6-12;1-9-11(8-13(16-9)14(17)18)5-2-10-3-6-12(15)7-4-10;9-7-3-1-6(2-4-7)5-8(10)11;1-3-11-8(10)7-5-4-6(2)9-7;1-3-11-6(9)5(7-10)4(2)8;1-5(7)4-6(8-2)9-3;1-3-9-6(8)4-5(2)7;1-3(2)4;1-2(3)4;2-1-3;;;;;;;;/h4-7,9,18H,3,8H2,1-2H3;5-6,8-10,18H,3-4,7H2,1-2H3;3-4,6-8,16H,2,5H2,1H3,(H,17,18);1-4H,5H2;4-5,9H,3H2,1-2H3;8H,3H2,1-2H3;6H,4H2,1-3H3;3-4H2,1-2H3;1-2H3;1H3,(H,3,4);1H2;3*1H4;;3*1H;/q;;;;;;;;;;;;;;+3;;;;+1/p-3
InChIKeyZMAFFVNVNXAIJJ-UHFFFAOYSA-K
XLogP20.05
TPSA422.73 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.45
LogP ≤ 520.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane?
The IUPAC name of sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane (CID 157187775) is sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane.
What is the SMILES notation for sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane?
The canonical SMILES for sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane is C.C.C.CC(=O)O.CC(C)=O.CCOC(=O)C(N=O)=C(C)O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c(C)[nH]1.CCOC(=O)c1cc(CCc2ccc(Cl)cc2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.COC(CC(C)=O)OC.Cc1[nH]c(C(=O)O)cc1CCc1ccc(Cl)cc1.ClCCl.Cl[Al](Cl)Cl.O=C(Cl)Cc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane?
The InChIKey is ZMAFFVNVNXAIJJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H16ClNO3.C16H18ClNO2.C14H14ClNO2.C8H6Cl2O.C8H11NO2.C6H9NO4.C6H12O3.C6H10O3.C3H6O.C2H4O2.CH2Cl2.3CH4.Al.3ClH.Na/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-4-6-12(17)7-5-11;1-3-20-16(19)15-10-13(11(2)18-15)7-4-12-5-8-14(17)9-6-12;1-9-11(8-13(16-9)14(17)18)5-2-10-3-6-12(15)7-4-10;9-7-3-1-6(2-4-7)5-8(10)11;1-3-11-8(10)7-5-4-6(2)9-7;1-3-11-6(9)5(7-10)4(2)8;1-5(7)4-6(8-2)9-3;1-3-9-6(8)4-5(2)7;1-3(2)4;1-2(3)4;2-1-3;;;;;;;;/h4-7,9,18H,3,8H2,1-2H3;5-6,8-10,18H,3-4,7H2,1-2H3;3-4,6-8,16H,2,5H2,1H3,(H,17,18);1-4H,5H2;4-5,9H,3H2,1-2H3;8H,3H2,1-2H3;6H,4H2,1-3H3;3-4H2,1-2H3;1-2H3;1H3,(H,3,4);1H2;3*1H4;;3*1H;/q;;;;;;;;;;;;;;+3;;;;+1/p-3.
What are the key properties of sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane?
sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane has a molecular weight of 2032.45 g/mol, XLogP of 20.05, 28 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;2-(4-chlorophenyl)acetyl chloride;4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid;dichloromethane;4,4-dimethoxybutan-2-one;ethyl 4-[2-(4-chlorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 4-[2-(4-chlorophenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;ethyl 3-oxobutanoate;methane;propan-2-one;trichloroalumane is sourced from PubChem (CID 157187775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).