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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate

C88H84BrN3O18 — CID 158370902

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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 158370902) has the molecular formula C88H84BrN3O18 and a molecular weight of 1551.55 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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
• PubChem CID: 158370902
• Molecular Formula: C88H84BrN3O18
• Molecular Weight: 1551.55 g/mol
• Exact Mass: 1549.49
• 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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
• 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.COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(OC)cc2)cn1CC(=O)c1ccc(OC)cc1.COc1ccc(C(=O)CBr)cc1
• InChI: InChI=1S/C30H29NO6.C28H25NO6.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;1-33-22-12-6-18(7-13-22)24-16-29(17-25(31)19-8-14-23(34-2)15-9-19)27(28(32)35-3)26(24)20-4-10-21(30)11-5-20;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;4-16,30H,17H2,1-3H3;5-13,22H,4H2,1-3H3;2-5H,6H2,1H3
• InChIKey: GUPFTDKFKFILRA-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 249.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.55
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate (CID 158370902) 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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]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.COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(OC)cc2)cn1CC(=O)c1ccc(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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?

The InChIKey is GUPFTDKFKFILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6.C28H25NO6.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;1-33-22-12-6-18(7-13-22)24-16-29(17-25(31)19-8-14-23(34-2)15-9-19)27(28(32)35-3)26(24)20-4-10-21(30)11-5-20;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;4-16,30H,17H2,1-3H3;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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 1551.55 g/mol, XLogP of 17.94, 27 rotatable bonds, 2 hydrogen bond donors, and 20 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;methyl 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 158370902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).