sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron

C32H44Cl3FFeN3NaO12 — CID 161447426

IUPACsodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron
SMILESCC(=O)O.CCOCCO.CCOCCOc1ccc(N)cc1Cl.CCOCCOc1ccc([N+](=O)[O-])cc1Cl.O=[N+]([O-])c1ccc(F)c(Cl)c1.[Fe].[H-].[Na+]
InChIInChI=1S/C10H12ClNO4.C10H14ClNO2.C6H3ClFNO2.C4H10O2.C2H4O2.Fe.Na.H/c1-2-15-5-6-16-10-4-3-8(12(13)14)7-9(10)11;1-2-13-5-6-14-10-4-3-8(12)7-9(10)11;7-5-3-4(9(10)11)1-2-6(5)8;1-2-6-4-3-5;1-2(3)4;;;/h3-4,7H,2,5-6H2,1H3;3-4,7H,2,5-6,12H2,1H3;1-3H;5H,2-4H2,1H3;1H3,(H,3,4);;;/q;;;;;;+1;-1
InChIKeyGJVOHDSGEQOALC-UHFFFAOYSA-N
MW866.90 g/mol
LogP4.61
Rot. Bonds15

About sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron

sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron (PubChem CID 161447426) has the molecular formula C32H44Cl3FFeN3NaO12 and a molecular weight of 866.90 g/mol. Its IUPAC name is sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron.

Molecular Properties

Compound Namesodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron
PubChem CID161447426
Molecular FormulaC32H44Cl3FFeN3NaO12
Molecular Weight866.90 g/mol
Exact Mass865.12
IUPAC Namesodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron
SMILESCC(=O)O.CCOCCO.CCOCCOc1ccc(N)cc1Cl.CCOCCOc1ccc([N+](=O)[O-])cc1Cl.O=[N+]([O-])c1ccc(F)c(Cl)c1.[Fe].[H-].[Na+]
InChIInChI=1S/C10H12ClNO4.C10H14ClNO2.C6H3ClFNO2.C4H10O2.C2H4O2.Fe.Na.H/c1-2-15-5-6-16-10-4-3-8(12(13)14)7-9(10)11;1-2-13-5-6-14-10-4-3-8(12)7-9(10)11;7-5-3-4(9(10)11)1-2-6(5)8;1-2-6-4-3-5;1-2(3)4;;;/h3-4,7H,2,5-6H2,1H3;3-4,7H,2,5-6,12H2,1H3;1-3H;5H,2-4H2,1H3;1H3,(H,3,4);;;/q;;;;;;+1;-1
InChIKeyGJVOHDSGEQOALC-UHFFFAOYSA-N
XLogP4.61
TPSA215.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.90
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron?
The IUPAC name of sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron (CID 161447426) is sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron.
What is the SMILES notation for sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron?
The canonical SMILES for sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron is CC(=O)O.CCOCCO.CCOCCOc1ccc(N)cc1Cl.CCOCCOc1ccc([N+](=O)[O-])cc1Cl.O=[N+]([O-])c1ccc(F)c(Cl)c1.[Fe].[H-].[Na+].
What is the InChIKey of sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron?
The InChIKey is GJVOHDSGEQOALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4.C10H14ClNO2.C6H3ClFNO2.C4H10O2.C2H4O2.Fe.Na.H/c1-2-15-5-6-16-10-4-3-8(12(13)14)7-9(10)11;1-2-13-5-6-14-10-4-3-8(12)7-9(10)11;7-5-3-4(9(10)11)1-2-6(5)8;1-2-6-4-3-5;1-2(3)4;;;/h3-4,7H,2,5-6H2,1H3;3-4,7H,2,5-6,12H2,1H3;1-3H;5H,2-4H2,1H3;1H3,(H,3,4);;;/q;;;;;;+1;-1.
What are the key properties of sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron?
sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron has a molecular weight of 866.90 g/mol, XLogP of 4.61, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;3-chloro-4-(2-ethoxyethoxy)aniline;2-chloro-1-(2-ethoxyethoxy)-4-nitrobenzene;2-chloro-1-fluoro-4-nitrobenzene;2-ethoxyethanol;hydride;iron is sourced from PubChem (CID 161447426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).