ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate

C53H63Br2Cl2FN10O17 — CID 172935817

IUPACethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
SMILESCCOC(=O)/C(CBr)=N/OC.CCOC(=O)/C(Cn1c(=O)nc(C)n(Cc2ccc(Cl)cc2)c1=O)=N/OC.CCOC(=O)/C(Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O)=N/OC.CCOC(=O)C(=O)CBr
InChIInChI=1S/C25H27ClFN5O6.C17H19ClN4O5.C6H10BrNO3.C5H7BrO3/c1-5-37-22(33)20(30-36-4)14-32-24(34)29-23(28-18-10-11-21(19(27)12-18)38-15(2)3)31(25(32)35)13-16-6-8-17(26)9-7-16;1-4-27-15(23)14(20-26-3)10-22-16(24)19-11(2)21(17(22)25)9-12-5-7-13(18)8-6-12;1-3-11-6(9)5(4-7)8-10-2;1-2-9-5(8)4(7)3-6/h6-12,15H,5,13-14H2,1-4H3,(H,28,29,34);5-8H,4,9-10H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3/b30-20+;20-14+;8-5+;
InChIKeyOTBUJLBEKYBYQQ-QGPSKEDYSA-N
MW1361.85 g/mol
LogP5.78
Rot. Bonds25

About ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate

ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate (PubChem CID 172935817) has the molecular formula C53H63Br2Cl2FN10O17 and a molecular weight of 1361.85 g/mol. Its IUPAC name is ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
PubChem CID172935817
Molecular FormulaC53H63Br2Cl2FN10O17
Molecular Weight1361.85 g/mol
Exact Mass1358.21
IUPAC Nameethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
SMILESCCOC(=O)/C(CBr)=N/OC.CCOC(=O)/C(Cn1c(=O)nc(C)n(Cc2ccc(Cl)cc2)c1=O)=N/OC.CCOC(=O)/C(Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O)=N/OC.CCOC(=O)C(=O)CBr
InChIInChI=1S/C25H27ClFN5O6.C17H19ClN4O5.C6H10BrNO3.C5H7BrO3/c1-5-37-22(33)20(30-36-4)14-32-24(34)29-23(28-18-10-11-21(19(27)12-18)38-15(2)3)31(25(32)35)13-16-6-8-17(26)9-7-16;1-4-27-15(23)14(20-26-3)10-22-16(24)19-11(2)21(17(22)25)9-12-5-7-13(18)8-6-12;1-3-11-6(9)5(4-7)8-10-2;1-2-9-5(8)4(7)3-6/h6-12,15H,5,13-14H2,1-4H3,(H,28,29,34);5-8H,4,9-10H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3/b30-20+;20-14+;8-5+;
InChIKeyOTBUJLBEKYBYQQ-QGPSKEDYSA-N
XLogP5.78
TPSA322.08 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.85
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate with MolForge

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Related Compounds

ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
CID 86689111
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 58578402
(2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoic acid
CID 130278272
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide
CID 88558717
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 70645174
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetyl]amino]acetate
CID 70645186
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 58578472
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 70645179
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(4-hydroxybutyl)-1,3,5-triazine-2,4-dione
CID 58578887
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?
The IUPAC name of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate (CID 172935817) is ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate.
What is the SMILES notation for ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?
The canonical SMILES for ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate is CCOC(=O)/C(CBr)=N/OC.CCOC(=O)/C(Cn1c(=O)nc(C)n(Cc2ccc(Cl)cc2)c1=O)=N/OC.CCOC(=O)/C(Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O)=N/OC.CCOC(=O)C(=O)CBr.
What is the InChIKey of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?
The InChIKey is OTBUJLBEKYBYQQ-QGPSKEDYSA-N. The full InChI is InChI=1S/C25H27ClFN5O6.C17H19ClN4O5.C6H10BrNO3.C5H7BrO3/c1-5-37-22(33)20(30-36-4)14-32-24(34)29-23(28-18-10-11-21(19(27)12-18)38-15(2)3)31(25(32)35)13-16-6-8-17(26)9-7-16;1-4-27-15(23)14(20-26-3)10-22-16(24)19-11(2)21(17(22)25)9-12-5-7-13(18)8-6-12;1-3-11-6(9)5(4-7)8-10-2;1-2-9-5(8)4(7)3-6/h6-12,15H,5,13-14H2,1-4H3,(H,28,29,34);5-8H,4,9-10H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3/b30-20+;20-14+;8-5+;.
What are the key properties of ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?
ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate has a molecular weight of 1361.85 g/mol, XLogP of 5.78, 25 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-bromo-2-methoxyiminopropanoate;ethyl 3-bromo-2-oxopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate;ethyl (2E)-3-[3-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate is sourced from PubChem (CID 172935817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).