7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

C39H31N5O7S — CID 6809843

About 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 6809843) has the molecular formula C39H31N5O7S and a molecular weight of 713.77 g/mol. Its IUPAC name is 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
• PubChem CID: 6809843
• Molecular Formula: C39H31N5O7S
• Molecular Weight: 713.77 g/mol
• Exact Mass: 713.19
• IUPAC Name: 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
• SMILES: COc1cc(-c2ccc(-n3c(C)nc4ccccc4c3=O)c(OC)c2)ccc1NN=C1C(=O)c2ccc(Nc3ccccc3)cc2C=C1S(=O)(=O)O
• InChI: InChI=1S/C39H31N5O7S/c1-23-40-31-12-8-7-11-30(31)39(46)44(23)33-18-14-25(21-35(33)51-3)24-13-17-32(34(20-24)50-2)42-43-37-36(52(47,48)49)22-26-19-28(15-16-29(26)38(37)45)41-27-9-5-4-6-10-27/h4-22,41-42H,1-3H3,(H,47,48,49)
• InChIKey: XLYDCJGDMWRHDX-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 161.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.77
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid (CID 6809843) is 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is COc1cc(-c2ccc(-n3c(C)nc4ccccc4c3=O)c(OC)c2)ccc1NN=C1C(=O)c2ccc(Nc3ccccc3)cc2C=C1S(=O)(=O)O.

What is the InChIKey of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

The InChIKey is XLYDCJGDMWRHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O7S/c1-23-40-31-12-8-7-11-30(31)39(46)44(23)33-18-14-25(21-35(33)51-3)24-13-17-32(34(20-24)50-2)42-43-37-36(52(47,48)49)22-26-19-28(15-16-29(26)38(37)45)41-27-9-5-4-6-10-27/h4-22,41-42H,1-3H3,(H,47,48,49).

What are the key properties of 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid?

7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 713.77 g/mol, XLogP of 7.02, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 6809843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).