1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline

C102H129BBrClN7O8PPd — CID 159758303

IUPAC1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.CCOc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C)c3)C2=O)c1.CCOc1cccc(CC2CCN(c3ccc(Br)c(C)c3)C2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C23H25N3O2.C20H22BrNO2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-3-28-21-6-4-5-17(13-21)12-18-9-10-26(23(18)27)20-7-8-22(16(2)11-20)19-14-24-25-15-19;1-3-24-18-6-4-5-15(13-18)12-16-9-10-22(20(16)23)17-7-8-19(21)14(2)11-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;4-8,11,13-15,18H,3,9-10,12H2,1-2H3,(H,24,25);4-8,11,13,16H,3,9-10,12H2,1-2H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyOBRJUVMRLYAWHI-UHFFFAOYSA-M
MW1844.76 g/mol
LogP25.02
Rot. Bonds20

About 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline

1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline (PubChem CID 159758303) has the molecular formula C102H129BBrClN7O8PPd and a molecular weight of 1844.76 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
PubChem CID159758303
Molecular FormulaC102H129BBrClN7O8PPd
Molecular Weight1844.76 g/mol
Exact Mass1841.76
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.CCOc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C)c3)C2=O)c1.CCOc1cccc(CC2CCN(c3ccc(Br)c(C)c3)C2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C23H25N3O2.C20H22BrNO2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-3-28-21-6-4-5-17(13-21)12-18-9-10-26(23(18)27)20-7-8-22(16(2)11-20)19-14-24-25-15-19;1-3-24-18-6-4-5-15(13-18)12-16-9-10-22(20(16)23)17-7-8-19(21)14(2)11-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;4-8,11,13-15,18H,3,9-10,12H2,1-2H3,(H,24,25);4-8,11,13,16H,3,9-10,12H2,1-2H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyOBRJUVMRLYAWHI-UHFFFAOYSA-M
XLogP25.02
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.76
LogP ≤ 525.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline (CID 159758303) is 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.CCOc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(C)c3)C2=O)c1.CCOc1cccc(CC2CCN(c3ccc(Br)c(C)c3)C2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The InChIKey is OBRJUVMRLYAWHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C23H25N3O2.C20H22BrNO2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-3-28-21-6-4-5-17(13-21)12-18-9-10-26(23(18)27)20-7-8-22(16(2)11-20)19-14-24-25-15-19;1-3-24-18-6-4-5-15(13-18)12-16-9-10-22(20(16)23)17-7-8-19(21)14(2)11-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;4-8,11,13-15,18H,3,9-10,12H2,1-2H3,(H,24,25);4-8,11,13,16H,3,9-10,12H2,1-2H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline has a molecular weight of 1844.76 g/mol, XLogP of 25.02, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(3-ethoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-ethoxyphenyl)methyl]-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline is sourced from PubChem (CID 159758303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).