acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane

C59H56Cl4F4N8O11 — CID 158612076

About acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane

acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane (PubChem CID 158612076) has the molecular formula C59H56Cl4F4N8O11 and a molecular weight of 1270.95 g/mol. Its IUPAC name is acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane.

Molecular Properties

• Compound Name: acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane
• PubChem CID: 158612076
• Molecular Formula: C59H56Cl4F4N8O11
• Molecular Weight: 1270.95 g/mol
• Exact Mass: 1268.28
• IUPAC Name: acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane
• SMILES: C.CC(=O)O.Nc1cc(Cl)c(OCc2ccc(F)cc2)cc1N.Nc1cc(Cl)c(OCc2ccc(F)cc2)cc1NC(=O)CO.Nc1cc(Cl)c(OCc2ccc(F)cc2)cc1[N+](=O)[O-].OCc1nc2cc(OCc3ccc(F)cc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C15H14ClFN2O3.C15H12ClFN2O2.C13H10ClFN2O3.C13H12ClFN2O.C2H4O2.CH4/c16-11-5-12(18)13(19-15(21)7-20)6-14(11)22-8-9-1-3-10(17)4-2-9;16-11-5-12-13(19-15(7-20)18-12)6-14(11)21-8-9-1-3-10(17)4-2-9;14-10-5-11(16)12(17(18)19)6-13(10)20-7-8-1-3-9(15)4-2-8;14-10-5-11(16)12(17)6-13(10)18-7-8-1-3-9(15)4-2-8;1-2(3)4;/h1-6,20H,7-8,18H2,(H,19,21);1-6,20H,7-8H2,(H,18,19);1-6H,7,16H2;1-6H,7,16-17H2;1H3,(H,3,4);1H4
• InChIKey: OASDBNWWVLNQGX-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 319.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1270.95
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane?

The IUPAC name of acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane (CID 158612076) is acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane.

What is the SMILES notation for acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane?

The canonical SMILES for acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane is C.CC(=O)O.Nc1cc(Cl)c(OCc2ccc(F)cc2)cc1N.Nc1cc(Cl)c(OCc2ccc(F)cc2)cc1NC(=O)CO.Nc1cc(Cl)c(OCc2ccc(F)cc2)cc1[N+](=O)[O-].OCc1nc2cc(OCc3ccc(F)cc3)c(Cl)cc2[nH]1.

What is the InChIKey of acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane?

The InChIKey is OASDBNWWVLNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3.C15H12ClFN2O2.C13H10ClFN2O3.C13H12ClFN2O.C2H4O2.CH4/c16-11-5-12(18)13(19-15(21)7-20)6-14(11)22-8-9-1-3-10(17)4-2-9;16-11-5-12-13(19-15(7-20)18-12)6-14(11)21-8-9-1-3-10(17)4-2-9;14-10-5-11(16)12(17(18)19)6-13(10)20-7-8-1-3-9(15)4-2-8;14-10-5-11(16)12(17)6-13(10)18-7-8-1-3-9(15)4-2-8;1-2(3)4;/h1-6,20H,7-8,18H2,(H,19,21);1-6,20H,7-8H2,(H,18,19);1-6H,7,16H2;1-6H,7,16-17H2;1H3,(H,3,4);1H4.

What are the key properties of acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane?

acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane has a molecular weight of 1270.95 g/mol, XLogP of 13.50, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[2-amino-4-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-fluorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol;5-chloro-4-[(4-fluorophenyl)methoxy]-2-nitroaniline;methane is sourced from PubChem (CID 158612076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).