sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane

C52H71F2N7NaO18P — CID 161279337

IUPACsodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane
SMILESC.CCOC(=O)/C=C/c1ccc(N)c(NC)c1.CCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(F)c1.CCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(NC)c1.CCOC(=O)CP(=O)(OCC)OCC.CN.O=Cc1ccc([N+](=O)[O-])c(F)c1.[H-].[Na+]
InChIInChI=1S/C12H14N2O4.C12H16N2O2.C11H10FNO4.C8H17O5P.C7H4FNO3.CH5N.CH4.Na.H/c1-3-18-12(15)7-5-9-4-6-11(14(16)17)10(8-9)13-2;1-3-16-12(15)7-5-9-4-6-10(13)11(8-9)14-2;1-2-17-11(14)6-4-8-3-5-10(13(15)16)9(12)7-8;1-4-11-8(9)7-14(10,12-5-2)13-6-3;8-6-3-5(4-10)1-2-7(6)9(11)12;1-2;;;/h4-8,13H,3H2,1-2H3;4-8,14H,3,13H2,1-2H3;3-7H,2H2,1H3;4-7H2,1-3H3;1-4H;2H2,1H3;1H4;;/q;;;;;;;+1;-1/b2*7-5+;6-4+;;;;;;
InChIKeyKOHNXOIZPGXMMK-HGXZZOCMSA-N
MW1174.13 g/mol
LogP7.10
Rot. Bonds22

About sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane

sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane (PubChem CID 161279337) has the molecular formula C52H71F2N7NaO18P and a molecular weight of 1174.13 g/mol. Its IUPAC name is sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane.

Molecular Properties

Compound Namesodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane
PubChem CID161279337
Molecular FormulaC52H71F2N7NaO18P
Molecular Weight1174.13 g/mol
Exact Mass1173.45
IUPAC Namesodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane
SMILESC.CCOC(=O)/C=C/c1ccc(N)c(NC)c1.CCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(F)c1.CCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(NC)c1.CCOC(=O)CP(=O)(OCC)OCC.CN.O=Cc1ccc([N+](=O)[O-])c(F)c1.[H-].[Na+]
InChIInChI=1S/C12H14N2O4.C12H16N2O2.C11H10FNO4.C8H17O5P.C7H4FNO3.CH5N.CH4.Na.H/c1-3-18-12(15)7-5-9-4-6-11(14(16)17)10(8-9)13-2;1-3-16-12(15)7-5-9-4-6-10(13)11(8-9)14-2;1-2-17-11(14)6-4-8-3-5-10(13(15)16)9(12)7-8;1-4-11-8(9)7-14(10,12-5-2)13-6-3;8-6-3-5(4-10)1-2-7(6)9(11)12;1-2;;;/h4-8,13H,3H2,1-2H3;4-8,14H,3,13H2,1-2H3;3-7H,2H2,1H3;4-7H2,1-3H3;1-4H;2H2,1H3;1H4;;/q;;;;;;;+1;-1/b2*7-5+;6-4+;;;;;;
InChIKeyKOHNXOIZPGXMMK-HGXZZOCMSA-N
XLogP7.10
TPSA363.32 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.13
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane?
The IUPAC name of sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane (CID 161279337) is sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane.
What is the SMILES notation for sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane?
The canonical SMILES for sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane is C.CCOC(=O)/C=C/c1ccc(N)c(NC)c1.CCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(F)c1.CCOC(=O)/C=C/c1ccc([N+](=O)[O-])c(NC)c1.CCOC(=O)CP(=O)(OCC)OCC.CN.O=Cc1ccc([N+](=O)[O-])c(F)c1.[H-].[Na+].
What is the InChIKey of sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane?
The InChIKey is KOHNXOIZPGXMMK-HGXZZOCMSA-N. The full InChI is InChI=1S/C12H14N2O4.C12H16N2O2.C11H10FNO4.C8H17O5P.C7H4FNO3.CH5N.CH4.Na.H/c1-3-18-12(15)7-5-9-4-6-11(14(16)17)10(8-9)13-2;1-3-16-12(15)7-5-9-4-6-10(13)11(8-9)14-2;1-2-17-11(14)6-4-8-3-5-10(13(15)16)9(12)7-8;1-4-11-8(9)7-14(10,12-5-2)13-6-3;8-6-3-5(4-10)1-2-7(6)9(11)12;1-2;;;/h4-8,13H,3H2,1-2H3;4-8,14H,3,13H2,1-2H3;3-7H,2H2,1H3;4-7H2,1-3H3;1-4H;2H2,1H3;1H4;;/q;;;;;;;+1;-1/b2*7-5+;6-4+;;;;;;.
What are the key properties of sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane?
sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane has a molecular weight of 1174.13 g/mol, XLogP of 7.10, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane is sourced from PubChem (CID 161279337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).