2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline

C82H107BrF3N7O16 — CID 157274782

IUPAC2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline
SMILESCCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.NCCCN1CCOCC1.Nc1cccc(OC(F)(F)F)c1.O=C(CBr)c1ccccc1
InChIInChI=1S/C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H6F3NO.C7H16N2O.C6H10O3/c1-3-26-21(24)19-16-20(18-8-5-4-6-9-18)23(17(19)2)11-7-10-22-12-14-25-15-13-22;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-7(9,10)12-6-3-1-2-5(11)4-6;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7/h4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-4H,11H2;1-8H2;3-4H2,1-2H3
InChIKeyAYYUZIFPUSXIER-UHFFFAOYSA-N
MW1583.69 g/mol
LogP12.90
Rot. Bonds28

About 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline

2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline (PubChem CID 157274782) has the molecular formula C82H107BrF3N7O16 and a molecular weight of 1583.69 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline
PubChem CID157274782
Molecular FormulaC82H107BrF3N7O16
Molecular Weight1583.69 g/mol
Exact Mass1581.69
IUPAC Name2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline
SMILESCCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.NCCCN1CCOCC1.Nc1cccc(OC(F)(F)F)c1.O=C(CBr)c1ccccc1
InChIInChI=1S/C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H6F3NO.C7H16N2O.C6H10O3/c1-3-26-21(24)19-16-20(18-8-5-4-6-9-18)23(17(19)2)11-7-10-22-12-14-25-15-13-22;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-7(9,10)12-6-3-1-2-5(11)4-6;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7/h4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-4H,11H2;1-8H2;3-4H2,1-2H3
InChIKeyAYYUZIFPUSXIER-UHFFFAOYSA-N
XLogP12.90
TPSA293.02 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001583.69
LogP ≤ 512.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline
CID 158488477
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
CID 159579558
2-bromo-1-phenylethanone;4-(3-chloropropyl)morpholine;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;1-(2-ethoxy-5-phenyl-1H-pyrrol-3-yl)ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;3-(trifluoromethyl)aniline
CID 160266372
2-bromo-1-phenylethanone;1-[2-ethoxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 3-oxobutanoate;1-[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]ethanone;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline;hydrochloride
CID 161313981
2-Bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;3-morpholin-4-ylpropan-1-amine
CID 157596970
2-bromo-1-phenylethanone;4-(3-chloropropyl)morpholine;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 2-methyl-5-phenyl-1H-pyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid
CID 157929682
2-Bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine
CID 158969235

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline?
The IUPAC name of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline (CID 157274782) is 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline?
The canonical SMILES for 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline is CCOC(=O)C(CC(=O)c1ccccc1)C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.NCCCN1CCOCC1.Nc1cccc(OC(F)(F)F)c1.O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline?
The InChIKey is AYYUZIFPUSXIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.C19H24N2O3.C14H16O4.C8H7BrO.C7H6F3NO.C7H16N2O.C6H10O3/c1-3-26-21(24)19-16-20(18-8-5-4-6-9-18)23(17(19)2)11-7-10-22-12-14-25-15-13-22;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11;9-6-8(10)7-4-2-1-3-5-7;8-7(9,10)12-6-3-1-2-5(11)4-6;8-2-1-3-9-4-6-10-7-5-9;1-3-9-6(8)4-5(2)7/h4-6,8-9,16H,3,7,10-15H2,1-2H3;2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);4-8,12H,3,9H2,1-2H3;1-5H,6H2;1-4H,11H2;1-8H2;3-4H2,1-2H3.
What are the key properties of 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline?
2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline has a molecular weight of 1583.69 g/mol, XLogP of 12.90, 28 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethoxy)aniline is sourced from PubChem (CID 157274782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).