ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid

C43H32N4O7 — CID 143822536

About ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid

ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid (PubChem CID 143822536) has the molecular formula C43H32N4O7 and a molecular weight of 716.75 g/mol. Its IUPAC name is ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid.

Molecular Properties

• Compound Name: ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid
• PubChem CID: 143822536
• Molecular Formula: C43H32N4O7
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.23
• IUPAC Name: ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid
• SMILES: C=C.O=C(O)c1ccc(C(=O)O)c(-c2c3ccc(=O)c(CNc4cccc5cccnc45)c-3oc3c(CNc4cccc5cccnc45)c(O)ccc23)c1
• InChI: InChI=1S/C41H28N4O7.C2H4/c46-33-15-13-26-35(28-19-24(40(48)49)11-12-25(28)41(50)51)27-14-16-34(47)30(21-45-32-10-2-6-23-8-4-18-43-37(23)32)39(27)52-38(26)29(33)20-44-31-9-1-5-22-7-3-17-42-36(22)31;1-2/h1-19,44-46H,20-21H2,(H,48,49)(H,50,51);1-2H2
• InChIKey: KYGRPLOWYNQAET-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 174.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid?

The IUPAC name of ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid (CID 143822536) is ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid.

What is the SMILES notation for ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid?

The canonical SMILES for ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid is C=C.O=C(O)c1ccc(C(=O)O)c(-c2c3ccc(=O)c(CNc4cccc5cccnc45)c-3oc3c(CNc4cccc5cccnc45)c(O)ccc23)c1.

What is the InChIKey of ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid?

The InChIKey is KYGRPLOWYNQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4O7.C2H4/c46-33-15-13-26-35(28-19-24(40(48)49)11-12-25(28)41(50)51)27-14-16-34(47)30(21-45-32-10-2-6-23-8-4-18-43-37(23)32)39(27)52-38(26)29(33)20-44-31-9-1-5-22-7-3-17-42-36(22)31;1-2/h1-19,44-46H,20-21H2,(H,48,49)(H,50,51);1-2H2.

What are the key properties of ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid?

ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid has a molecular weight of 716.75 g/mol, XLogP of 8.79, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]terephthalic acid is sourced from PubChem (CID 143822536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).