tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline

C109H139BBrClN9O14PPd — CID 159413838

IUPACtert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;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.COC(=O)CC(c1cccc(OC)c1)N1CCN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)c(C)c2)C1=O.COC(=O)CC(c1cccc(OC)c1)N1CCN(c2ccc(Br)c(C)c2)C1=O.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C29H34N4O6.C21H23BrN2O4.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;1-19-14-22(10-11-24(19)21-17-30-33(18-21)28(36)39-29(2,3)4)31-12-13-32(27(31)35)25(16-26(34)38-6)20-8-7-9-23(15-20)37-5;1-14-11-16(7-8-18(14)22)23-9-10-24(21(23)26)19(13-20(25)28-3)15-5-4-6-17(12-15)27-2;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;7-11,14-15,17-18,25H,12-13,16H2,1-6H3;4-8,11-12,19H,9-10,13H2,1-3H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyCXKIPISCMBOMBU-UHFFFAOYSA-M
MW2062.92 g/mol
LogP25.39
Rot. Bonds22

About tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline

tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline (PubChem CID 159413838) has the molecular formula C109H139BBrClN9O14PPd and a molecular weight of 2062.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline
PubChem CID159413838
Molecular FormulaC109H139BBrClN9O14PPd
Molecular Weight2062.92 g/mol
Exact Mass2059.82
IUPAC Nametert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;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.COC(=O)CC(c1cccc(OC)c1)N1CCN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)c(C)c2)C1=O.COC(=O)CC(c1cccc(OC)c1)N1CCN(c2ccc(Br)c(C)c2)C1=O.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C29H34N4O6.C21H23BrN2O4.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;1-19-14-22(10-11-24(19)21-17-30-33(18-21)28(36)39-29(2,3)4)31-12-13-32(27(31)35)25(16-26(34)38-6)20-8-7-9-23(15-20)37-5;1-14-11-16(7-8-18(14)22)23-9-10-24(21(23)26)19(13-20(25)28-3)15-5-4-6-17(12-15)27-2;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;7-11,14-15,17-18,25H,12-13,16H2,1-6H3;4-8,11-12,19H,9-10,13H2,1-3H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyCXKIPISCMBOMBU-UHFFFAOYSA-M
XLogP25.39
TPSA250.88 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002062.92
LogP ≤ 525.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline?
The IUPAC name of tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline (CID 159413838) is tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline.
What is the SMILES notation for tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline?
The canonical SMILES for tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;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.COC(=O)CC(c1cccc(OC)c1)N1CCN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)c(C)c2)C1=O.COC(=O)CC(c1cccc(OC)c1)N1CCN(c2ccc(Br)c(C)c2)C1=O.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.
What is the InChIKey of tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline?
The InChIKey is CXKIPISCMBOMBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C29H34N4O6.C21H23BrN2O4.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;1-19-14-22(10-11-24(19)21-17-30-33(18-21)28(36)39-29(2,3)4)31-12-13-32(27(31)35)25(16-26(34)38-6)20-8-7-9-23(15-20)37-5;1-14-11-16(7-8-18(14)22)23-9-10-24(21(23)26)19(13-20(25)28-3)15-5-4-6-17(12-15)27-2;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;7-11,14-15,17-18,25H,12-13,16H2,1-6H3;4-8,11-12,19H,9-10,13H2,1-3H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline?
tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline has a molecular weight of 2062.92 g/mol, XLogP of 25.39, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[3-methoxy-1-(3-methoxyphenyl)-3-oxopropyl]-2-oxoimidazolidin-1-yl]-2-methylphenyl]pyrazole-1-carboxylate;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;methyl 3-[3-(4-bromo-3-methylphenyl)-2-oxoimidazolidin-1-yl]-3-(3-methoxyphenyl)propanoate;2-phenylaniline is sourced from PubChem (CID 159413838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).