1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline

C100H121BBrClN7O10PPd — CID 159300544

IUPAC1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[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.COc1cccc(C(=O)CC2CCN(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(C(=O)CC2CCN(c3ccc(Br)cc3)C2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C22H21N3O3.C19H18BrNO3.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;1-28-20-4-2-3-16(11-20)21(26)12-17-9-10-25(22(17)27)19-7-5-15(6-8-19)18-13-23-24-14-18;1-24-17-4-2-3-13(11-17)18(22)12-14-9-10-21(19(14)23)16-7-5-15(20)6-8-16;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;2-8,11,13-14,17H,9-10,12H2,1H3,(H,23,24);2-8,11,14H,9-10,12H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyPADYHMVITGMVKW-UHFFFAOYSA-M
MW1844.67 g/mol
LogP23.68
Rot. Bonds20

About 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline

1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline (PubChem CID 159300544) has the molecular formula C100H121BBrClN7O10PPd and a molecular weight of 1844.67 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
PubChem CID159300544
Molecular FormulaC100H121BBrClN7O10PPd
Molecular Weight1844.67 g/mol
Exact Mass1841.69
IUPAC Name1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[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.COc1cccc(C(=O)CC2CCN(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(C(=O)CC2CCN(c3ccc(Br)cc3)C2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C22H21N3O3.C19H18BrNO3.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;1-28-20-4-2-3-16(11-20)21(26)12-17-9-10-25(22(17)27)19-7-5-15(6-8-19)18-13-23-24-14-18;1-24-17-4-2-3-13(11-17)18(22)12-14-9-10-21(19(14)23)16-7-5-15(20)6-8-16;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;2-8,11,13-14,17H,9-10,12H2,1H3,(H,23,24);2-8,11,14H,9-10,12H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyPADYHMVITGMVKW-UHFFFAOYSA-M
XLogP23.68
TPSA210.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.67
LogP ≤ 523.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[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-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline (CID 159300544) is 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[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.COc1cccc(C(=O)CC2CCN(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(C(=O)CC2CCN(c3ccc(Br)cc3)C2=O)c1.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The InChIKey is PADYHMVITGMVKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C22H21N3O3.C19H18BrNO3.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;1-28-20-4-2-3-16(11-20)21(26)12-17-9-10-25(22(17)27)19-7-5-15(6-8-19)18-13-23-24-14-18;1-24-17-4-2-3-13(11-17)18(22)12-14-9-10-21(19(14)23)16-7-5-15(20)6-8-16;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;2-8,11,13-14,17H,9-10,12H2,1H3,(H,23,24);2-8,11,14H,9-10,12H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline has a molecular weight of 1844.67 g/mol, XLogP of 23.68, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]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-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline is sourced from PubChem (CID 159300544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).