About 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 159880119) has the molecular formula C60H59BrN2O12
and a molecular weight of 1080.04 g/mol. Its IUPAC name is 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate |
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| PubChem CID | 159880119 |
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| Molecular Formula | C60H59BrN2O12 |
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| Molecular Weight | 1080.04 g/mol |
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| Exact Mass | 1078.33 |
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| IUPAC Name | 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate |
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| SMILES | CCOc1ccc(-c2c(-c3ccc(OC)cc3)c[nH]c2C(=O)OC)cc1.CCOc1ccc(-c2c(-c3ccc(OC)cc3)cn(CC(=O)c3ccc(OC)cc3)c2C(=O)OC)cc1.COc1ccc(C(=O)CBr)cc1 |
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| InChI | InChI=1S/C30H29NO6.C21H21NO4.C9H9BrO2/c1-5-37-25-16-10-22(11-17-25)28-26(20-6-12-23(34-2)13-7-20)18-31(29(28)30(33)36-4)19-27(32)21-8-14-24(35-3)15-9-21;1-4-26-17-11-7-15(8-12-17)19-18(13-22-20(19)21(23)25-3)14-5-9-16(24-2)10-6-14;1-12-8-4-2-7(3-5-8)9(11)6-10/h6-18H,5,19H2,1-4H3;5-13,22H,4H2,1-3H3;2-5H,6H2,1H3 |
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| InChIKey | NTKNCQZVYBYSMG-UHFFFAOYSA-N |
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| XLogP | 12.72 |
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| TPSA | 162.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 75 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1080.04 |
| LogP ≤ 5 | 12.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (CID 159880119) is 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is CCOc1ccc(-c2c(-c3ccc(OC)cc3)c[nH]c2C(=O)OC)cc1.CCOc1ccc(-c2c(-c3ccc(OC)cc3)cn(CC(=O)c3ccc(OC)cc3)c2C(=O)OC)cc1.COc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is NTKNCQZVYBYSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6.C21H21NO4.C9H9BrO2/c1-5-37-25-16-10-22(11-17-25)28-26(20-6-12-23(34-2)13-7-20)18-31(29(28)30(33)36-4)19-27(32)21-8-14-24(35-3)15-9-21;1-4-26-17-11-7-15(8-12-17)19-18(13-22-20(19)21(23)25-3)14-5-9-16(24-2)10-6-14;1-12-8-4-2-7(3-5-8)9(11)6-10/h6-18H,5,19H2,1-4H3;5-13,22H,4H2,1-3H3;2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 1080.04 g/mol, XLogP of 12.72, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159880119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).