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

C45H42Cl6N6O8 — CID 158636117

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

acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol (PubChem CID 158636117) has the molecular formula C45H42Cl6N6O8 and a molecular weight of 1007.58 g/mol. Its IUPAC name is acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol.

Molecular Properties

• Compound Name: acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol
• PubChem CID: 158636117
• Molecular Formula: C45H42Cl6N6O8
• Molecular Weight: 1007.58 g/mol
• Exact Mass: 1004.12
• IUPAC Name: acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol
• SMILES: CC(=O)O.Nc1cc(Cl)c(OCc2ccc(Cl)cc2)cc1N.Nc1cc(Cl)c(OCc2ccc(Cl)cc2)cc1NC(=O)CO.OCc1nc2cc(OCc3ccc(Cl)cc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C15H14Cl2N2O3.C15H12Cl2N2O2.C13H12Cl2N2O.C2H4O2/c16-10-3-1-9(2-4-10)8-22-14-6-13(19-15(21)7-20)12(18)5-11(14)17;16-10-3-1-9(2-4-10)8-21-14-6-13-12(5-11(14)17)18-15(7-20)19-13;14-9-3-1-8(2-4-9)7-18-13-6-12(17)11(16)5-10(13)15;1-2(3)4/h1-6,20H,7-8,18H2,(H,19,21);1-6,20H,7-8H2,(H,18,19);1-6H,7,16-17H2;1H3,(H,3,4)
• InChIKey: KOFCSYKWJKNUNA-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 241.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.58
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol (CID 158636117) is acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol.

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

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

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

The InChIKey is KOFCSYKWJKNUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3.C15H12Cl2N2O2.C13H12Cl2N2O.C2H4O2/c16-10-3-1-9(2-4-10)8-22-14-6-13(19-15(21)7-20)12(18)5-11(14)17;16-10-3-1-9(2-4-10)8-21-14-6-13-12(5-11(14)17)18-15(7-20)19-13;14-9-3-1-8(2-4-9)7-18-13-6-12(17)11(16)5-10(13)15;1-2(3)4/h1-6,20H,7-8,18H2,(H,19,21);1-6,20H,7-8H2,(H,18,19);1-6H,7,16-17H2;1H3,(H,3,4).

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

acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol has a molecular weight of 1007.58 g/mol, XLogP of 10.85, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[2-amino-4-chloro-5-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyacetamide;4-chloro-5-[(4-chlorophenyl)methoxy]benzene-1,2-diamine;[6-chloro-5-[(4-chlorophenyl)methoxy]-1H-benzimidazol-2-yl]methanol is sourced from PubChem (CID 158636117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).