sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride

C89H98Cl5N14NaO22 — CID 161227711

About sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride

sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride (PubChem CID 161227711) has the molecular formula C89H98Cl5N14NaO22 and a molecular weight of 1916.09 g/mol. Its IUPAC name is sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride
• PubChem CID: 161227711
• Molecular Formula: C89H98Cl5N14NaO22
• Molecular Weight: 1916.09 g/mol
• Exact Mass: 1912.53
• IUPAC Name: sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride
• SMILES: C1CCOC1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.COc1cc(N)ccc1[N+](=O)[O-].COc1cc2nccc(Cl)c2cc1[N+](=O)[O-].COc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1[N+](=O)[O-].COc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1[N+](=O)[O-].Cl.Nc1ccc(O)cc1Cl.[Na+].[OH-]
• InChI: InChI=1S/C26H24ClN3O6.C16H12ClN3O4.C14H16N2O3.C10H7ClN2O3.C7H8N2O3.C6H6ClNO.C6H15N.C4H8O.ClH.Na.H2O/c1-26(2,3)25-11-16(29-36-25)10-17(31)9-15-5-6-18(12-20(15)27)35-23-7-8-28-21-14-24(34-4)22(30(32)33)13-19(21)23;1-23-16-8-13-10(7-14(16)20(21)22)15(4-5-19-13)24-9-2-3-12(18)11(17)6-9;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;1-16-10-5-8-6(4-9(10)13(14)15)7(11)2-3-12-8;1-12-7-4-5(8)2-3-6(7)9(10)11;7-5-3-4(9)1-2-6(5)8;1-4-7(5-2)6-3;1-2-4-5-3-1;;;/h5-8,11-14H,9-10H2,1-4H3;2-8H,18H2,1H3;4-9H,1-3H3,(H,15,16,17);2-5H,1H3;2-4H,8H2,1H3;1-3,9H,8H2;4-6H2,1-3H3;1-4H2;1H;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: CDJSDPMQGFIZMB-UHFFFAOYSA-M
• XLogP: 19.01
• TPSA: 514.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.09
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride?

The IUPAC name of sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride (CID 161227711) is sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride.

What is the SMILES notation for sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride?

The canonical SMILES for sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride is C1CCOC1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.COc1cc(N)ccc1[N+](=O)[O-].COc1cc2nccc(Cl)c2cc1[N+](=O)[O-].COc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)c(Cl)c3)c2cc1[N+](=O)[O-].COc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1[N+](=O)[O-].Cl.Nc1ccc(O)cc1Cl.[Na+].[OH-].

What is the InChIKey of sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride?

The InChIKey is CDJSDPMQGFIZMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24ClN3O6.C16H12ClN3O4.C14H16N2O3.C10H7ClN2O3.C7H8N2O3.C6H6ClNO.C6H15N.C4H8O.ClH.Na.H2O/c1-26(2,3)25-11-16(29-36-25)10-17(31)9-15-5-6-18(12-20(15)27)35-23-7-8-28-21-14-24(34-4)22(30(32)33)13-19(21)23;1-23-16-8-13-10(7-14(16)20(21)22)15(4-5-19-13)24-9-2-3-12(18)11(17)6-9;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;1-16-10-5-8-6(4-9(10)13(14)15)7(11)2-3-12-8;1-12-7-4-5(8)2-3-6(7)9(10)11;7-5-3-4(9)1-2-6(5)8;1-4-7(5-2)6-3;1-2-4-5-3-1;;;/h5-8,11-14H,9-10H2,1-4H3;2-8H,18H2,1H3;4-9H,1-3H3,(H,15,16,17);2-5H,1H3;2-4H,8H2,1H3;1-3,9H,8H2;4-6H2,1-3H3;1-4H2;1H;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride?

sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride has a molecular weight of 1916.09 g/mol, XLogP of 19.01, 21 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-amino-3-chlorophenol;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyphenyl]propan-2-one;4-chloro-7-methoxy-6-nitroquinoline;2-chloro-4-(7-methoxy-6-nitroquinolin-4-yl)oxyaniline;N,N-diethylethanamine;3-methoxy-4-nitroaniline;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;hydroxide;hydrochloride is sourced from PubChem (CID 161227711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).