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

C40H28N4O5 — CID 58391945

IUPAC2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4cccnc34)c-2oc2c(CNc3cccc4cccnc34)c(O)ccc12
InChIInChI=1S/C40H28N4O5/c45-33-17-15-27-35(25-11-1-2-12-26(25)40(47)48)28-16-18-34(46)30(22-44-32-14-4-8-24-10-6-20-42-37(24)32)39(28)49-38(27)29(33)21-43-31-13-3-7-23-9-5-19-41-36(23)31/h1-20,43-45H,21-22H2,(H,47,48)
InChIKeyRHKWQKIEIMXTEV-UHFFFAOYSA-N
MW644.69 g/mol
LogP8.29
Rot. Bonds8

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

2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid (PubChem CID 58391945) has the molecular formula C40H28N4O5 and a molecular weight of 644.69 g/mol. Its IUPAC name is 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
PubChem CID58391945
Molecular FormulaC40H28N4O5
Molecular Weight644.69 g/mol
Exact Mass644.21
IUPAC Name2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4cccnc34)c-2oc2c(CNc3cccc4cccnc34)c(O)ccc12
InChIInChI=1S/C40H28N4O5/c45-33-17-15-27-35(25-11-1-2-12-26(25)40(47)48)28-16-18-34(46)30(22-44-32-14-4-8-24-10-6-20-42-37(24)32)39(28)49-38(27)29(33)21-43-31-13-3-7-23-9-5-19-41-36(23)31/h1-20,43-45H,21-22H2,(H,47,48)
InChIKeyRHKWQKIEIMXTEV-UHFFFAOYSA-N
XLogP8.29
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid (CID 58391945) is 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2ccc(=O)c(CNc3cccc4cccnc34)c-2oc2c(CNc3cccc4cccnc34)c(O)ccc12.
What is the InChIKey of 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The InChIKey is RHKWQKIEIMXTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O5/c45-33-17-15-27-35(25-11-1-2-12-26(25)40(47)48)28-16-18-34(46)30(22-44-32-14-4-8-24-10-6-20-42-37(24)32)39(28)49-38(27)29(33)21-43-31-13-3-7-23-9-5-19-41-36(23)31/h1-20,43-45H,21-22H2,(H,47,48).
What are the key properties of 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid has a molecular weight of 644.69 g/mol, XLogP of 8.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-6-oxo-4,5-bis[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 58391945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).