sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole

C23H21N2NaO5 — CID 161193343

IUPACsodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
SMILESCCOc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1[N+](=O)[O-].CC[O-].[Na+]
InChIInChI=1S/C21H16N2O4.C2H5O.Na/c1-2-26-20-11-9-16(13-18(20)23(24)25)21-22-17-12-15(8-10-19(17)27-21)14-6-4-3-5-7-14;1-2-3;/h3-13H,2H2,1H3;2H2,1H3;/q;-1;+1
InChIKeyHEBGIYAEXDMXNJ-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.84
Rot. Bonds5

About sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole

sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole (PubChem CID 161193343) has the molecular formula C23H21N2NaO5 and a molecular weight of 428.42 g/mol. Its IUPAC name is sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Namesodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
PubChem CID161193343
Molecular FormulaC23H21N2NaO5
Molecular Weight428.42 g/mol
Exact Mass428.13
IUPAC Namesodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
SMILESCCOc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1[N+](=O)[O-].CC[O-].[Na+]
InChIInChI=1S/C21H16N2O4.C2H5O.Na/c1-2-26-20-11-9-16(13-18(20)23(24)25)21-22-17-12-15(8-10-19(17)27-21)14-6-4-3-5-7-14;1-2-3;/h3-13H,2H2,1H3;2H2,1H3;/q;-1;+1
InChIKeyHEBGIYAEXDMXNJ-UHFFFAOYSA-N
XLogP1.84
TPSA101.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
CID 1364307
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4183153
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850714
[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-2-nitrophenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 83273698
ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850782
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892

Frequently Asked Questions

What is the IUPAC name of sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole?
The IUPAC name of sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole (CID 161193343) is sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole?
The canonical SMILES for sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole is CCOc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1[N+](=O)[O-].CC[O-].[Na+].
What is the InChIKey of sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole?
The InChIKey is HEBGIYAEXDMXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4.C2H5O.Na/c1-2-26-20-11-9-16(13-18(20)23(24)25)21-22-17-12-15(8-10-19(17)27-21)14-6-4-3-5-7-14;1-2-3;/h3-13H,2H2,1H3;2H2,1H3;/q;-1;+1.
What are the key properties of sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole?
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole has a molecular weight of 428.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 161193343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).