4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate

C58H59Br2N3O16 — CID 158121187

IUPAC4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate
SMILESC=O.CC(=O)COC(=O)c1ccc(CBr)cc1.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)C=O)cc2)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)O)cc2)n(C)c1.O=C(O)c1ccc(CBr)cc1
InChIInChI=1S/C16H15NO4.C15H15NO4.C11H11BrO3.C8H7BrO2.C7H9NO2.CH2O/c1-11-7-14(17(2)8-11)16(20)21-10-12-3-5-13(6-4-12)15(19)9-18;1-10-7-13(16(2)8-10)15(19)20-9-11-3-5-12(6-4-11)14(17)18;1-8(13)7-15-11(14)10-4-2-9(6-12)3-5-10;9-5-6-1-3-7(4-2-6)8(10)11;1-5-3-6(7(9)10)8(2)4-5;1-2/h3-9H,10H2,1-2H3;3-8H,9H2,1-2H3,(H,17,18);2-5H,6-7H2,1H3;1-4H,5H2,(H,10,11);3-4H,1-2H3,(H,9,10);1H2
InChIKeyFRPVSXCHRZTZSQ-UHFFFAOYSA-N
MW1213.92 g/mol
LogP9.91
Rot. Bonds16

About 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate

4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate (PubChem CID 158121187) has the molecular formula C58H59Br2N3O16 and a molecular weight of 1213.92 g/mol. Its IUPAC name is 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate.

Molecular Properties

Compound Name4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate
PubChem CID158121187
Molecular FormulaC58H59Br2N3O16
Molecular Weight1213.92 g/mol
Exact Mass1211.23
IUPAC Name4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate
SMILESC=O.CC(=O)COC(=O)c1ccc(CBr)cc1.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)C=O)cc2)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)O)cc2)n(C)c1.O=C(O)c1ccc(CBr)cc1
InChIInChI=1S/C16H15NO4.C15H15NO4.C11H11BrO3.C8H7BrO2.C7H9NO2.CH2O/c1-11-7-14(17(2)8-11)16(20)21-10-12-3-5-13(6-4-12)15(19)9-18;1-10-7-13(16(2)8-10)15(19)20-9-11-3-5-12(6-4-11)14(17)18;1-8(13)7-15-11(14)10-4-2-9(6-12)3-5-10;9-5-6-1-3-7(4-2-6)8(10)11;1-5-3-6(7(9)10)8(2)4-5;1-2/h3-9H,10H2,1-2H3;3-8H,9H2,1-2H3,(H,17,18);2-5H,6-7H2,1H3;1-4H,5H2,(H,10,11);3-4H,1-2H3,(H,9,10);1H2
InChIKeyFRPVSXCHRZTZSQ-UHFFFAOYSA-N
XLogP9.91
TPSA273.87 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.92
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate with MolForge

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Related Compounds

1,4-Dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate
CID 54193596
[1-[[4-[1-[2-[1-[[4-[1-[2-(1-Methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 123610449
[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
CID 129314844
(1-methoxy-3-methyl-1-oxobutan-2-yl) 1-(1-phenylethyl)pyrrole-2-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 1-(1-phenylethyl)pyrrole-2-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 145611507
1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 157088586
tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate;methyl 4-[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 158682932
Sodium;methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate;1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid;hydroxide
CID 159759540
sodium;[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium;ethyl 2-(methylamino)acetate;ethyl 1-methyl-4-phenylpyrrole-2-carboxylate;1-methyl-4-phenylpyrrole-2-carboxylic acid;2-phenylacetic acid;diperchlorate;hydrochloride
CID 161205402
Sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide
CID 162052285

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate?
The IUPAC name of 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate (CID 158121187) is 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate.
What is the SMILES notation for 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate?
The canonical SMILES for 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate is C=O.CC(=O)COC(=O)c1ccc(CBr)cc1.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)C=O)cc2)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)O)cc2)n(C)c1.O=C(O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate?
The InChIKey is FRPVSXCHRZTZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4.C15H15NO4.C11H11BrO3.C8H7BrO2.C7H9NO2.CH2O/c1-11-7-14(17(2)8-11)16(20)21-10-12-3-5-13(6-4-12)15(19)9-18;1-10-7-13(16(2)8-10)15(19)20-9-11-3-5-12(6-4-11)14(17)18;1-8(13)7-15-11(14)10-4-2-9(6-12)3-5-10;9-5-6-1-3-7(4-2-6)8(10)11;1-5-3-6(7(9)10)8(2)4-5;1-2/h3-9H,10H2,1-2H3;3-8H,9H2,1-2H3,(H,17,18);2-5H,6-7H2,1H3;1-4H,5H2,(H,10,11);3-4H,1-2H3,(H,9,10);1H2.
What are the key properties of 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate?
4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate has a molecular weight of 1213.92 g/mol, XLogP of 9.91, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzoic acid;4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]benzoic acid;1,4-dimethylpyrrole-2-carboxylic acid;formaldehyde;(4-oxaldehydoylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate;2-oxopropyl 4-(bromomethyl)benzoate is sourced from PubChem (CID 158121187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).