2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid

C107H134ClF3N4O15S — CID 158986351

About 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid

2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid (PubChem CID 158986351) has the molecular formula C107H134ClF3N4O15S and a molecular weight of 1840.78 g/mol. Its IUPAC name is 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid
• PubChem CID: 158986351
• Molecular Formula: C107H134ClF3N4O15S
• Molecular Weight: 1840.78 g/mol
• Exact Mass: 1838.92
• IUPAC Name: 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid
• SMILES: C=C(OC)c1ccc(C(C)C)cn1.CC(C)c1ccc(C(=O)O)c(C(F)(F)F)c1.CC(C)c1ccc(C(=O)O)c(Cl)c1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)nc1.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccncc1.COC(=O)c1ccc(C(C)C)cc1
• InChI: InChI=1S/C11H11F3O2.C11H15NO.C11H14O2.C10H11ClO2.C10H14O2S.2C10H12O2.C9H11NO2.C9H12.2C8H11N/c1-6(2)7-3-4-8(10(15)16)9(5-7)11(12,13)14;1-8(2)10-5-6-11(12-7-10)9(3)13-4;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-6(2)7-3-4-8(10(12)13)9(11)5-7;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-6(2)7-3-4-8(9(11)12)10-5-7;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8/h3-6H,1-2H3,(H,15,16);5-8H,3H2,1-2,4H3;4-8H,1-3H3;3-6H,1-2H3,(H,12,13);4-8H,1-3H3;2*3-7H,1-2H3,(H,11,12);3-6H,1-2H3,(H,11,12);3-8H,1-2H3;2*3-7H,1-2H3
• InChIKey: JPPSARDAOXEBED-UHFFFAOYSA-N
• XLogP: 28.46
• TPSA: 307.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.78
LogP ≤ 5	28.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid (CID 158986351) is 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid is C=C(OC)c1ccc(C(C)C)cn1.CC(C)c1ccc(C(=O)O)c(C(F)(F)F)c1.CC(C)c1ccc(C(=O)O)c(Cl)c1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)nc1.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccncc1.COC(=O)c1ccc(C(C)C)cc1.

What is the InChIKey of 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid?

The InChIKey is JPPSARDAOXEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2.C11H15NO.C11H14O2.C10H11ClO2.C10H14O2S.2C10H12O2.C9H11NO2.C9H12.2C8H11N/c1-6(2)7-3-4-8(10(15)16)9(5-7)11(12,13)14;1-8(2)10-5-6-11(12-7-10)9(3)13-4;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-6(2)7-3-4-8(10(12)13)9(11)5-7;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-6(2)7-3-4-8(9(11)12)10-5-7;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8/h3-6H,1-2H3,(H,15,16);5-8H,3H2,1-2,4H3;4-8H,1-3H3;3-6H,1-2H3,(H,12,13);4-8H,1-3H3;2*3-7H,1-2H3,(H,11,12);3-6H,1-2H3,(H,11,12);3-8H,1-2H3;2*3-7H,1-2H3.

What are the key properties of 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid?

2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid has a molecular weight of 1840.78 g/mol, XLogP of 28.46, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-propan-2-ylbenzoic acid;cumene;2-(1-methoxyethenyl)-5-propan-2-ylpyridine;methyl 4-propan-2-ylbenzoate;1-methylsulfonyl-3-propan-2-ylbenzene;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxylic acid;4-propan-2-yl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158986351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).