4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid

C25H17Cl2NO8 — CID 56625646

About 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid

4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid (PubChem CID 56625646) has the molecular formula C25H17Cl2NO8 and a molecular weight of 530.32 g/mol. Its IUPAC name is 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid
• PubChem CID: 56625646
• Molecular Formula: C25H17Cl2NO8
• Molecular Weight: 530.32 g/mol
• Exact Mass: 529.03
• IUPAC Name: 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid
• SMILES: Cc1cc2c(C3=C(C(=O)O)C=C(C(=O)O)C(=CNC=O)C3)c3cc(C)c(=O)c(Cl)c-3oc2c(Cl)c1O
• InChI: InChI=1S/C25H17Cl2NO8/c1-9-3-15-17(13-5-11(7-28-8-29)12(24(32)33)6-14(13)25(34)35)16-4-10(2)21(31)19(27)23(16)36-22(15)18(26)20(9)30/h3-4,6-8,30H,5H2,1-2H3,(H,28,29)(H,32,33)(H,34,35)
• InChIKey: TZFIVIKHPNFJLP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.32
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid?

The IUPAC name of 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid (CID 56625646) is 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid?

The canonical SMILES for 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid is Cc1cc2c(C3=C(C(=O)O)C=C(C(=O)O)C(=CNC=O)C3)c3cc(C)c(=O)c(Cl)c-3oc2c(Cl)c1O.

What is the InChIKey of 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid?

The InChIKey is TZFIVIKHPNFJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2NO8/c1-9-3-15-17(13-5-11(7-28-8-29)12(24(32)33)6-14(13)25(34)35)16-4-10(2)21(31)19(27)23(16)36-22(15)18(26)20(9)30/h3-4,6-8,30H,5H2,1-2H3,(H,28,29)(H,32,33)(H,34,35).

What are the key properties of 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid?

4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid has a molecular weight of 530.32 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 56625646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).