4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid

C60H57Cl9N8O12 — CID 159517744

IUPAC4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid
SMILESNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].Nc1cc(Cl)c(OCCc2ccc(Cl)cc2)cc1N.Nc1cc(OCCc2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-].O=C(O)CO.OCCc1ccc(Cl)cc1.OCc1nc2cc(OCCc3ccc(Cl)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C16H14Cl2N2O2.C14H12Cl2N2O3.C14H14Cl2N2O.C8H9ClO.C6H4Cl2N2O2.C2H4O3/c17-11-3-1-10(2-4-11)5-6-22-15-8-14-13(7-12(15)18)19-16(9-21)20-14;15-10-3-1-9(2-4-10)5-6-21-14-8-12(17)13(18(19)20)7-11(14)16;15-10-3-1-9(2-4-10)5-6-19-14-8-13(18)12(17)7-11(14)16;9-8-3-1-7(2-4-8)5-6-10;7-3-1-5(9)6(10(11)12)2-4(3)8;3-1-2(4)5/h1-4,7-8,21H,5-6,9H2,(H,19,20);1-4,7-8H,5-6,17H2;1-4,7-8H,5-6,17-18H2;1-4,10H,5-6H2;1-2H,9H2;3H,1H2,(H,4,5)
InChIKeyMBKLOQGWHVYECY-UHFFFAOYSA-N
MW1401.24 g/mol
LogP15.29
Rot. Bonds18

About 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid

4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid (PubChem CID 159517744) has the molecular formula C60H57Cl9N8O12 and a molecular weight of 1401.24 g/mol. Its IUPAC name is 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid.

Molecular Properties

Compound Name4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid
PubChem CID159517744
Molecular FormulaC60H57Cl9N8O12
Molecular Weight1401.24 g/mol
Exact Mass1396.13
IUPAC Name4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid
SMILESNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].Nc1cc(Cl)c(OCCc2ccc(Cl)cc2)cc1N.Nc1cc(OCCc2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-].O=C(O)CO.OCCc1ccc(Cl)cc1.OCc1nc2cc(OCCc3ccc(Cl)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C16H14Cl2N2O2.C14H12Cl2N2O3.C14H14Cl2N2O.C8H9ClO.C6H4Cl2N2O2.C2H4O3/c17-11-3-1-10(2-4-11)5-6-22-15-8-14-13(7-12(15)18)19-16(9-21)20-14;15-10-3-1-9(2-4-10)5-6-21-14-8-12(17)13(18(19)20)7-11(14)16;15-10-3-1-9(2-4-10)5-6-19-14-8-13(18)12(17)7-11(14)16;9-8-3-1-7(2-4-8)5-6-10;7-3-1-5(9)6(10(11)12)2-4(3)8;3-1-2(4)5/h1-4,7-8,21H,5-6,9H2,(H,19,20);1-4,7-8H,5-6,17H2;1-4,7-8H,5-6,17-18H2;1-4,10H,5-6H2;1-2H,9H2;3H,1H2,(H,4,5)
InChIKeyMBKLOQGWHVYECY-UHFFFAOYSA-N
XLogP15.29
TPSA344.72 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.24
LogP ≤ 515.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid?
The IUPAC name of 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid (CID 159517744) is 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid.
What is the SMILES notation for 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid?
The canonical SMILES for 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid is Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-].Nc1cc(Cl)c(OCCc2ccc(Cl)cc2)cc1N.Nc1cc(OCCc2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-].O=C(O)CO.OCCc1ccc(Cl)cc1.OCc1nc2cc(OCCc3ccc(Cl)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid?
The InChIKey is MBKLOQGWHVYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2.C14H12Cl2N2O3.C14H14Cl2N2O.C8H9ClO.C6H4Cl2N2O2.C2H4O3/c17-11-3-1-10(2-4-11)5-6-22-15-8-14-13(7-12(15)18)19-16(9-21)20-14;15-10-3-1-9(2-4-10)5-6-21-14-8-12(17)13(18(19)20)7-11(14)16;15-10-3-1-9(2-4-10)5-6-19-14-8-13(18)12(17)7-11(14)16;9-8-3-1-7(2-4-8)5-6-10;7-3-1-5(9)6(10(11)12)2-4(3)8;3-1-2(4)5/h1-4,7-8,21H,5-6,9H2,(H,19,20);1-4,7-8H,5-6,17H2;1-4,7-8H,5-6,17-18H2;1-4,10H,5-6H2;1-2H,9H2;3H,1H2,(H,4,5).
What are the key properties of 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid?
4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid has a molecular weight of 1401.24 g/mol, XLogP of 15.29, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(4-chlorophenyl)ethoxy]benzene-1,2-diamine;[6-chloro-5-[2-(4-chlorophenyl)ethoxy]-1H-benzimidazol-2-yl]methanol;4-chloro-5-[2-(4-chlorophenyl)ethoxy]-2-nitroaniline;2-(4-chlorophenyl)ethanol;4,5-dichloro-2-nitroaniline;2-hydroxyacetic acid is sourced from PubChem (CID 159517744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).