CID 159052163

C59H83BF5N4O19 — CID 159052163

IUPAC—
SMILESC.COC(=O)/C=C(\Nc1cccc(OC)c1F)C(=O)OC.COC(=O)C#CC(C)=O.COC(=O)c1cc(=O)c2ccc(OC)c(F)c2[nH]1.COc1cccc(C(=O)O)c1F.COc1cccc(N)c1F.COc1cccc(NC(=O)OC(C)(C)C)c1F.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C13H14FNO5.C12H10FNO4.C12H16FNO3.C8H7FO3.C7H8FNO.C6H6O3.CH4.B.9H2/c1-18-10-6-4-5-8(12(10)14)15-9(13(17)20-3)7-11(16)19-2;1-17-9-4-3-6-8(15)5-7(12(16)18-2)14-11(6)10(9)13;1-12(2,3)17-11(15)14-8-6-5-7-9(16-4)10(8)13;1-12-6-4-2-3-5(7(6)9)8(10)11;1-10-6-4-2-3-5(9)7(6)8;1-5(7)3-4-6(8)9-2;;;;;;;;;;;/h4-7,15H,1-3H3;3-5H,1-2H3,(H,14,15);5-7H,1-4H3,(H,14,15);2-4H,1H3,(H,10,11);2-4H,9H2,1H3;1-2H3;1H4;;9*1H/b9-7-;;;;;;;;;;;;;;;;/i;;;;;;;;6*1+1D;3*1+1
InChIKeyAQPCAWVTXKGFCW-KUARCUPPSA-N
MW1273.22 g/mol
LogP11.29
Rot. Bonds12

About CID 159052163

CID 159052163 (PubChem CID 159052163) has the molecular formula C59H83BF5N4O19 and a molecular weight of 1273.22 g/mol.

Molecular Properties

Compound NameCID 159052163
PubChem CID159052163
Molecular FormulaC59H83BF5N4O19
Molecular Weight1273.22 g/mol
Exact Mass1272.66
IUPAC Name—
SMILESC.COC(=O)/C=C(\Nc1cccc(OC)c1F)C(=O)OC.COC(=O)C#CC(C)=O.COC(=O)c1cc(=O)c2ccc(OC)c(F)c2[nH]1.COc1cccc(C(=O)O)c1F.COc1cccc(N)c1F.COc1cccc(NC(=O)OC(C)(C)C)c1F.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C13H14FNO5.C12H10FNO4.C12H16FNO3.C8H7FO3.C7H8FNO.C6H6O3.CH4.B.9H2/c1-18-10-6-4-5-8(12(10)14)15-9(13(17)20-3)7-11(16)19-2;1-17-9-4-3-6-8(15)5-7(12(16)18-2)14-11(6)10(9)13;1-12(2,3)17-11(15)14-8-6-5-7-9(16-4)10(8)13;1-12-6-4-2-3-5(7(6)9)8(10)11;1-10-6-4-2-3-5(9)7(6)8;1-5(7)3-4-6(8)9-2;;;;;;;;;;;/h4-7,15H,1-3H3;3-5H,1-2H3,(H,14,15);5-7H,1-4H3,(H,14,15);2-4H,1H3,(H,10,11);2-4H,9H2,1H3;1-2H3;1H4;;9*1H/b9-7-;;;;;;;;;;;;;;;;/i;;;;;;;;6*1+1D;3*1+1
InChIKeyAQPCAWVTXKGFCW-KUARCUPPSA-N
XLogP11.29
TPSA314.96 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.22
LogP ≤ 511.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}

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Related Compounds

potassium;dimethyl (E)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]anilino]but-2-enedioate;hydride;methyl 8-methyl-7-[(2-methylpropan-2-yl)oxy]-4-oxo-1H-quinoline-2-carboxylate;potassiopotassium
CID 159457510
dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline
CID 161453143
dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
CID 160972163
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
CID 158675663
CID 158675663
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
CID 117446430

Frequently Asked Questions

What is the IUPAC name of CID 159052163?
The IUPAC name of CID 159052163 (CID 159052163) is not available.
What is the SMILES notation for CID 159052163?
The canonical SMILES for CID 159052163 is C.COC(=O)/C=C(\Nc1cccc(OC)c1F)C(=O)OC.COC(=O)C#CC(C)=O.COC(=O)c1cc(=O)c2ccc(OC)c(F)c2[nH]1.COc1cccc(C(=O)O)c1F.COc1cccc(N)c1F.COc1cccc(NC(=O)OC(C)(C)C)c1F.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159052163?
The InChIKey is AQPCAWVTXKGFCW-KUARCUPPSA-N. The full InChI is InChI=1S/C13H14FNO5.C12H10FNO4.C12H16FNO3.C8H7FO3.C7H8FNO.C6H6O3.CH4.B.9H2/c1-18-10-6-4-5-8(12(10)14)15-9(13(17)20-3)7-11(16)19-2;1-17-9-4-3-6-8(15)5-7(12(16)18-2)14-11(6)10(9)13;1-12(2,3)17-11(15)14-8-6-5-7-9(16-4)10(8)13;1-12-6-4-2-3-5(7(6)9)8(10)11;1-10-6-4-2-3-5(9)7(6)8;1-5(7)3-4-6(8)9-2;;;;;;;;;;;/h4-7,15H,1-3H3;3-5H,1-2H3,(H,14,15);5-7H,1-4H3,(H,14,15);2-4H,1H3,(H,10,11);2-4H,9H2,1H3;1-2H3;1H4;;9*1H/b9-7-;;;;;;;;;;;;;;;;/i;;;;;;;;6*1+1D;3*1+1.
What are the key properties of CID 159052163?
CID 159052163 has a molecular weight of 1273.22 g/mol, XLogP of 11.29, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159052163 is sourced from PubChem (CID 159052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).