5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid

C122H142BBrN6O17 — CID 158949218

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid
SMILESCC.CCNC(=O)c1ccc(-c2cc(C(C)C)c(C)cc2OCc2ccccc2)n1Cc1ccc(OC)cc1.CCNC(=O)c1ccc(-c2cc(C(C)C)c(O)cc2O)n1Cc1ccc(OC)cc1.CCOC(=O)c1ccc(-c2cc(C(C)C)c(C)cc2OCc2ccccc2)n1Cc1ccc(OC)cc1.CCOC(=O)c1ccc(Br)n1Cc1ccc(OC)cc1.Cc1cc(OCc2ccccc2)c(B(O)O)cc1C(C)C
InChIInChI=1S/C32H36N2O3.C32H35NO4.C24H28N2O4.C17H21BO3.C15H16BrNO3.C2H6/c1-6-33-32(35)30-17-16-29(34(30)20-24-12-14-26(36-5)15-13-24)28-19-27(22(2)3)23(4)18-31(28)37-21-25-10-8-7-9-11-25;1-6-36-32(34)30-17-16-29(33(30)20-24-12-14-26(35-5)15-13-24)28-19-27(22(2)3)23(4)18-31(28)37-21-25-10-8-7-9-11-25;1-5-25-24(29)21-11-10-20(19-12-18(15(2)3)22(27)13-23(19)28)26(21)14-16-6-8-17(30-4)9-7-16;1-12(2)15-10-16(18(19)20)17(9-13(15)3)21-11-14-7-5-4-6-8-14;1-3-20-15(18)13-8-9-14(16)17(13)10-11-4-6-12(19-2)7-5-11;1-2/h7-19,22H,6,20-21H2,1-5H3,(H,33,35);7-19,22H,6,20-21H2,1-5H3;6-13,15,27-28H,5,14H2,1-4H3,(H,25,29);4-10,12,19-20H,11H2,1-3H3;4-9H,3,10H2,1-2H3;1-2H3
InChIKeyJLFDHAIDSMZJBE-UHFFFAOYSA-N
MW2055.22 g/mol
LogP25.76
Rot. Bonds37

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid (PubChem CID 158949218) has the molecular formula C122H142BBrN6O17 and a molecular weight of 2055.22 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid
PubChem CID158949218
Molecular FormulaC122H142BBrN6O17
Molecular Weight2055.22 g/mol
Exact Mass2052.97
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid
SMILESCC.CCNC(=O)c1ccc(-c2cc(C(C)C)c(C)cc2OCc2ccccc2)n1Cc1ccc(OC)cc1.CCNC(=O)c1ccc(-c2cc(C(C)C)c(O)cc2O)n1Cc1ccc(OC)cc1.CCOC(=O)c1ccc(-c2cc(C(C)C)c(C)cc2OCc2ccccc2)n1Cc1ccc(OC)cc1.CCOC(=O)c1ccc(Br)n1Cc1ccc(OC)cc1.Cc1cc(OCc2ccccc2)c(B(O)O)cc1C(C)C
InChIInChI=1S/C32H36N2O3.C32H35NO4.C24H28N2O4.C17H21BO3.C15H16BrNO3.C2H6/c1-6-33-32(35)30-17-16-29(34(30)20-24-12-14-26(36-5)15-13-24)28-19-27(22(2)3)23(4)18-31(28)37-21-25-10-8-7-9-11-25;1-6-36-32(34)30-17-16-29(33(30)20-24-12-14-26(35-5)15-13-24)28-19-27(22(2)3)23(4)18-31(28)37-21-25-10-8-7-9-11-25;1-5-25-24(29)21-11-10-20(19-12-18(15(2)3)22(27)13-23(19)28)26(21)14-16-6-8-17(30-4)9-7-16;1-12(2)15-10-16(18(19)20)17(9-13(15)3)21-11-14-7-5-4-6-8-14;1-3-20-15(18)13-8-9-14(16)17(13)10-11-4-6-12(19-2)7-5-11;1-2/h7-19,22H,6,20-21H2,1-5H3,(H,33,35);7-19,22H,6,20-21H2,1-5H3;6-13,15,27-28H,5,14H2,1-4H3,(H,25,29);4-10,12,19-20H,11H2,1-3H3;4-9H,3,10H2,1-2H3;1-2H3
InChIKeyJLFDHAIDSMZJBE-UHFFFAOYSA-N
XLogP25.76
TPSA276.05 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002055.22
LogP ≤ 525.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid with MolForge

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Related Compounds

N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide
CID 58305193
ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate
CID 58305182
N-ethyl-4-iodo-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1,2-oxazole-5-carboxamide
CID 134166507
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide;5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide;trichloroborane
CID 157285418
dicesium;1-bromo-2-methoxyethane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-5-carboxamide;3-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-5-carboxamide;N-ethyl-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxamide;hydride;oxido formate
CID 158914559
2-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]-2,3-dihydropyrrole-5-carboxamide
CID 70943688
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-methyl-1,2-oxazole-5-carboxamide;ethane
CID 145125230
ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
CID 178180601
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazol-5-one;N-[4-methoxy-3-[methyl(propyl)amino]phenyl]-4-methyl-2-phenylmethoxy-5-propan-2-ylbenzamide;4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;4-methoxy-3-N-methyl-3-N-propylbenzene-1,3-diamine;4-methyl-2-phenylmethoxy-5-propan-2-ylbenzoic acid
CID 159712450
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
N-ethyl-2-[4-[[2-(4-methoxyphenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetamide
CID 139336695
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid (CID 158949218) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid is CC.CCNC(=O)c1ccc(-c2cc(C(C)C)c(C)cc2OCc2ccccc2)n1Cc1ccc(OC)cc1.CCNC(=O)c1ccc(-c2cc(C(C)C)c(O)cc2O)n1Cc1ccc(OC)cc1.CCOC(=O)c1ccc(-c2cc(C(C)C)c(C)cc2OCc2ccccc2)n1Cc1ccc(OC)cc1.CCOC(=O)c1ccc(Br)n1Cc1ccc(OC)cc1.Cc1cc(OCc2ccccc2)c(B(O)O)cc1C(C)C.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid?
The InChIKey is JLFDHAIDSMZJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3.C32H35NO4.C24H28N2O4.C17H21BO3.C15H16BrNO3.C2H6/c1-6-33-32(35)30-17-16-29(34(30)20-24-12-14-26(36-5)15-13-24)28-19-27(22(2)3)23(4)18-31(28)37-21-25-10-8-7-9-11-25;1-6-36-32(34)30-17-16-29(33(30)20-24-12-14-26(35-5)15-13-24)28-19-27(22(2)3)23(4)18-31(28)37-21-25-10-8-7-9-11-25;1-5-25-24(29)21-11-10-20(19-12-18(15(2)3)22(27)13-23(19)28)26(21)14-16-6-8-17(30-4)9-7-16;1-12(2)15-10-16(18(19)20)17(9-13(15)3)21-11-14-7-5-4-6-8-14;1-3-20-15(18)13-8-9-14(16)17(13)10-11-4-6-12(19-2)7-5-11;1-2/h7-19,22H,6,20-21H2,1-5H3,(H,33,35);7-19,22H,6,20-21H2,1-5H3;6-13,15,27-28H,5,14H2,1-4H3,(H,25,29);4-10,12,19-20H,11H2,1-3H3;4-9H,3,10H2,1-2H3;1-2H3.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid has a molecular weight of 2055.22 g/mol, XLogP of 25.76, 37 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide;ethane;ethyl 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylate;N-ethyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxamide;ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate;(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 158949218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).