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

C62H64Cl4N8O11 — CID 161252382

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

acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol (PubChem CID 161252382) has the molecular formula C62H64Cl4N8O11 and a molecular weight of 1239.05 g/mol. Its IUPAC name is acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol.

Molecular Properties

• Compound Name: acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol
• PubChem CID: 161252382
• Molecular Formula: C62H64Cl4N8O11
• Molecular Weight: 1239.05 g/mol
• Exact Mass: 1236.34
• IUPAC Name: acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol
• SMILES: CC(=O)O.Nc1cc(Cl)c(OCCc2ccccc2)cc1N.Nc1cc(Cl)c(OCCc2ccccc2)cc1NC(=O)CO.Nc1cc(Cl)c(OCCc2ccccc2)cc1[N+](=O)[O-].OCc1nc2cc(OCCc3ccccc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C16H17ClN2O3.C16H15ClN2O2.C14H13ClN2O3.C14H15ClN2O.C2H4O2/c17-12-8-13(18)14(19-16(21)10-20)9-15(12)22-7-6-11-4-2-1-3-5-11;17-12-8-13-14(19-16(10-20)18-13)9-15(12)21-7-6-11-4-2-1-3-5-11;15-11-8-12(16)13(17(18)19)9-14(11)20-7-6-10-4-2-1-3-5-10;15-11-8-12(16)13(17)9-14(11)18-7-6-10-4-2-1-3-5-10;1-2(3)4/h1-5,8-9,20H,6-7,10,18H2,(H,19,21);1-5,8-9,20H,6-7,10H2,(H,18,19);1-5,8-9H,6-7,16H2;1-5,8-9H,6-7,16-17H2;1H3,(H,3,4)
• InChIKey: QFMCORUEIUBYRZ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 319.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1239.05
LogP ≤ 5	12.47
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-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol?

The IUPAC name of acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol (CID 161252382) is acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol.

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

The canonical SMILES for acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol is CC(=O)O.Nc1cc(Cl)c(OCCc2ccccc2)cc1N.Nc1cc(Cl)c(OCCc2ccccc2)cc1NC(=O)CO.Nc1cc(Cl)c(OCCc2ccccc2)cc1[N+](=O)[O-].OCc1nc2cc(OCCc3ccccc3)c(Cl)cc2[nH]1.

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

The InChIKey is QFMCORUEIUBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3.C16H15ClN2O2.C14H13ClN2O3.C14H15ClN2O.C2H4O2/c17-12-8-13(18)14(19-16(21)10-20)9-15(12)22-7-6-11-4-2-1-3-5-11;17-12-8-13-14(19-16(10-20)18-13)9-15(12)21-7-6-11-4-2-1-3-5-11;15-11-8-12(16)13(17(18)19)9-14(11)20-7-6-10-4-2-1-3-5-10;15-11-8-12(16)13(17)9-14(11)18-7-6-10-4-2-1-3-5-10;1-2(3)4/h1-5,8-9,20H,6-7,10,18H2,(H,19,21);1-5,8-9,20H,6-7,10H2,(H,18,19);1-5,8-9H,6-7,16H2;1-5,8-9H,6-7,16-17H2;1H3,(H,3,4).

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

acetic acid;N-[2-amino-4-chloro-5-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol has a molecular weight of 1239.05 g/mol, XLogP of 12.47, 20 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-(2-phenylethoxy)phenyl]-2-hydroxyacetamide;5-chloro-2-nitro-4-(2-phenylethoxy)aniline;4-chloro-5-(2-phenylethoxy)benzene-1,2-diamine;[6-chloro-5-(2-phenylethoxy)-1H-benzimidazol-2-yl]methanol is sourced from PubChem (CID 161252382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).