methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C86H103BrIN7O21 — CID 158959706

IUPACmethyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(Br)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(N)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(NC(C)=O)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(C)c([N+](=O)[O-])c(N)c(I)c1-c1ccc(C)cc1
InChIInChI=1S/C23H28N2O6.C21H24BrNO5.C21H25IN2O5.C21H26N2O5/c1-13-8-10-16(11-9-13)17-12-18(24-15(3)26)20(25(28)29)14(2)19(17)21(22(27)30-7)31-23(4,5)6;1-12-7-9-14(10-8-12)15-11-16(22)18(23(25)26)13(2)17(15)19(20(24)27-6)28-21(3,4)5;1-11-7-9-13(10-8-11)15-14(19(20(25)28-6)29-21(3,4)5)12(2)18(24(26)27)17(23)16(15)22;1-12-7-9-14(10-8-12)15-11-16(22)18(23(25)26)13(2)17(15)19(20(24)27-6)28-21(3,4)5/h8-12,21H,1-7H3,(H,24,26);7-11,19H,1-6H3;7-10,19H,23H2,1-6H3;7-11,19H,22H2,1-6H3
InChIKeyJMLPFWLYZNDPNJ-UHFFFAOYSA-N
MW1777.61 g/mol
LogP20.12
Rot. Bonds21

About methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158959706) has the molecular formula C86H103BrIN7O21 and a molecular weight of 1777.61 g/mol. Its IUPAC name is methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID158959706
Molecular FormulaC86H103BrIN7O21
Molecular Weight1777.61 g/mol
Exact Mass1775.54
IUPAC Namemethyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(Br)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(N)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(NC(C)=O)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(C)c([N+](=O)[O-])c(N)c(I)c1-c1ccc(C)cc1
InChIInChI=1S/C23H28N2O6.C21H24BrNO5.C21H25IN2O5.C21H26N2O5/c1-13-8-10-16(11-9-13)17-12-18(24-15(3)26)20(25(28)29)14(2)19(17)21(22(27)30-7)31-23(4,5)6;1-12-7-9-14(10-8-12)15-11-16(22)18(23(25)26)13(2)17(15)19(20(24)27-6)28-21(3,4)5;1-11-7-9-13(10-8-11)15-14(19(20(25)28-6)29-21(3,4)5)12(2)18(24(26)27)17(23)16(15)22;1-12-7-9-14(10-8-12)15-11-16(22)18(23(25)26)13(2)17(15)19(20(24)27-6)28-21(3,4)5/h8-12,21H,1-7H3,(H,24,26);7-11,19H,1-6H3;7-10,19H,23H2,1-6H3;7-11,19H,22H2,1-6H3
InChIKeyJMLPFWLYZNDPNJ-UHFFFAOYSA-N
XLogP20.12
TPSA395.82 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.61
LogP ≤ 520.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161276727
methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563080
methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
CID 144676607
methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
CID 90380260
methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118562981
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
methyl 2-[5,8-dimethyl-7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129187653
methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
CID 59578506
methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380267
methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129040913
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421
benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118583977

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158959706) is methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(Br)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(N)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)cc(NC(C)=O)c([N+](=O)[O-])c1C.COC(=O)C(OC(C)(C)C)c1c(C)c([N+](=O)[O-])c(N)c(I)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JMLPFWLYZNDPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6.C21H24BrNO5.C21H25IN2O5.C21H26N2O5/c1-13-8-10-16(11-9-13)17-12-18(24-15(3)26)20(25(28)29)14(2)19(17)21(22(27)30-7)31-23(4,5)6;1-12-7-9-14(10-8-12)15-11-16(22)18(23(25)26)13(2)17(15)19(20(24)27-6)28-21(3,4)5;1-11-7-9-13(10-8-11)15-14(19(20(25)28-6)29-21(3,4)5)12(2)18(24(26)27)17(23)16(15)22;1-12-7-9-14(10-8-12)15-11-16(22)18(23(25)26)13(2)17(15)19(20(24)27-6)28-21(3,4)5/h8-12,21H,1-7H3,(H,24,26);7-11,19H,1-6H3;7-10,19H,23H2,1-6H3;7-11,19H,22H2,1-6H3.
What are the key properties of methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1777.61 g/mol, XLogP of 20.12, 21 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158959706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).