4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione

C41H26Cl3N3O6 — CID 161029041

About 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione

4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione (PubChem CID 161029041) has the molecular formula C41H26Cl3N3O6 and a molecular weight of 763.03 g/mol. Its IUPAC name is 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione.

Molecular Properties

• Compound Name: 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione
• PubChem CID: 161029041
• Molecular Formula: C41H26Cl3N3O6
• Molecular Weight: 763.03 g/mol
• Exact Mass: 761.09
• IUPAC Name: 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione
• SMILES: Nc1ccc(Cl)cc1.O=C1C=C(O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)c2oc(Nc3ccc(Cl)cc3)cc21.[C-]#[N+]c1ccc(Cl)cc1
• InChI: InChI=1S/C18H10ClNO3.C10H6O3.C7H4ClN.C6H6ClN/c19-10-5-7-11(8-6-10)20-15-9-14-16(21)12-3-1-2-4-13(12)17(22)18(14)23-15;11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5/h1-9,20H;1-5,11H;2-5H;1-4H,8H2
• InChIKey: XYFJXFXIRWTWGI-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 144.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.03
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione?

The IUPAC name of 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione (CID 161029041) is 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione.

What is the SMILES notation for 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione?

The canonical SMILES for 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione is Nc1ccc(Cl)cc1.O=C1C=C(O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)c2oc(Nc3ccc(Cl)cc3)cc21.[C-]#[N+]c1ccc(Cl)cc1.

What is the InChIKey of 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione?

The InChIKey is XYFJXFXIRWTWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClNO3.C10H6O3.C7H4ClN.C6H6ClN/c19-10-5-7-11(8-6-10)20-15-9-14-16(21)12-3-1-2-4-13(12)17(22)18(14)23-15;11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5/h1-9,20H;1-5,11H;2-5H;1-4H,8H2.

What are the key properties of 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione?

4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione has a molecular weight of 763.03 g/mol, XLogP of 10.62, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloroaniline;2-(4-chloroanilino)benzo[f][1]benzofuran-4,9-dione;1-chloro-4-isocyanobenzene;4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 161029041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).