2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid

C140H147ClN4O38 — CID 157400875

IUPAC2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid
SMILESC.C.C.C.CCC(=O)Oc1ccccc1C(=O)O.CCOc1cc(C)cc(C(=O)O)c1.COc1ccccc1C(=O)O.Cc1cc(C(=O)O)cc(Cl)n1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1cccc(C(=O)O)c1.N#Cc1ccc(C(=O)O)cc1.Nc1ccccc1C(=O)O.O=C(O)C1CC1.O=C(O)c1cccc(OCc2ccccc2)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1OCc1ccccc1
InChIInChI=1S/2C14H12O3.C10H10O4.C10H12O3.C8H5NO2.C8H8O3.5C8H8O2.C7H6ClNO2.2C7H7NO2.C7H6O2.C4H6O2.4CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-3-13-9-5-7(2)4-8(6-9)10(11)12;9-5-6-1-3-7(4-2-6)8(10)11;1-11-7-5-3-2-4-6(7)8(9)10;4*1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-3-6(4-8-5)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;5-4(6)3-1-2-3;;;;/h2*1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);1-4H,(H,10,11);2-5H,1H3,(H,9,10);5*2-5H,1H3,(H,9,10);2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);1-4H,8H2,(H,9,10);1-5H,(H,8,9);3H,1-2H2,(H,5,6);4*1H4
InChIKeyBNDJGPSQCRBZQY-UHFFFAOYSA-N
MW2529.16 g/mol
LogP29.04
Rot. Bonds27

About 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid

2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid (PubChem CID 157400875) has the molecular formula C140H147ClN4O38 and a molecular weight of 2529.16 g/mol. Its IUPAC name is 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid.

Molecular Properties

Compound Name2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid
PubChem CID157400875
Molecular FormulaC140H147ClN4O38
Molecular Weight2529.16 g/mol
Exact Mass2526.94
IUPAC Name2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid
SMILESC.C.C.C.CCC(=O)Oc1ccccc1C(=O)O.CCOc1cc(C)cc(C(=O)O)c1.COc1ccccc1C(=O)O.Cc1cc(C(=O)O)cc(Cl)n1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1cccc(C(=O)O)c1.N#Cc1ccc(C(=O)O)cc1.Nc1ccccc1C(=O)O.O=C(O)C1CC1.O=C(O)c1cccc(OCc2ccccc2)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1OCc1ccccc1
InChIInChI=1S/2C14H12O3.C10H10O4.C10H12O3.C8H5NO2.C8H8O3.5C8H8O2.C7H6ClNO2.2C7H7NO2.C7H6O2.C4H6O2.4CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-3-13-9-5-7(2)4-8(6-9)10(11)12;9-5-6-1-3-7(4-2-6)8(10)11;1-11-7-5-3-2-4-6(7)8(9)10;4*1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-3-6(4-8-5)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;5-4(6)3-1-2-3;;;;/h2*1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);1-4H,(H,10,11);2-5H,1H3,(H,9,10);5*2-5H,1H3,(H,9,10);2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);1-4H,8H2,(H,9,10);1-5H,(H,8,9);3H,1-2H2,(H,5,6);4*1H4
InChIKeyBNDJGPSQCRBZQY-UHFFFAOYSA-N
XLogP29.04
TPSA735.61 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002529.16
LogP ≤ 529.04
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid?
The IUPAC name of 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid (CID 157400875) is 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid.
What is the SMILES notation for 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid?
The canonical SMILES for 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid is C.C.C.C.CCC(=O)Oc1ccccc1C(=O)O.CCOc1cc(C)cc(C(=O)O)c1.COc1ccccc1C(=O)O.Cc1cc(C(=O)O)cc(Cl)n1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1cccc(C(=O)O)c1.N#Cc1ccc(C(=O)O)cc1.Nc1ccccc1C(=O)O.O=C(O)C1CC1.O=C(O)c1cccc(OCc2ccccc2)c1.O=C(O)c1ccccc1.O=C(O)c1ccccc1OCc1ccccc1.
What is the InChIKey of 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid?
The InChIKey is BNDJGPSQCRBZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O3.C10H10O4.C10H12O3.C8H5NO2.C8H8O3.5C8H8O2.C7H6ClNO2.2C7H7NO2.C7H6O2.C4H6O2.4CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-3-13-9-5-7(2)4-8(6-9)10(11)12;9-5-6-1-3-7(4-2-6)8(10)11;1-11-7-5-3-2-4-6(7)8(9)10;4*1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-3-6(4-8-5)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;5-4(6)3-1-2-3;;;;/h2*1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);1-4H,(H,10,11);2-5H,1H3,(H,9,10);5*2-5H,1H3,(H,9,10);2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);1-4H,8H2,(H,9,10);1-5H,(H,8,9);3H,1-2H2,(H,5,6);4*1H4.
What are the key properties of 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid?
2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid has a molecular weight of 2529.16 g/mol, XLogP of 29.04, 27 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;4-cyanobenzoic acid;cyclopropanecarboxylic acid;3-ethoxy-5-methylbenzoic acid;methane;2-methoxybenzoic acid;3-methylbenzoic acid;tetrakis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;3-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid is sourced from PubChem (CID 157400875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).