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

C30H19ClN2O5 — CID 24871774

IUPAC2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4cccnc34)c(O)ccc12
InChIInChI=1S/C30H19ClN2O5/c31-22-13-20-26(14-25(22)35)38-29-19(27(20)17-7-1-2-8-18(17)30(36)37)10-11-24(34)21(29)15-33-23-9-3-5-16-6-4-12-32-28(16)23/h1-14,33-34H,15H2,(H,36,37)
InChIKeyQZVSWZMAEBPUPH-UHFFFAOYSA-N
MW522.94 g/mol
LogP6.78
Rot. Bonds5

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

2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid (PubChem CID 24871774) has the molecular formula C30H19ClN2O5 and a molecular weight of 522.94 g/mol. Its IUPAC name is 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
PubChem CID24871774
Molecular FormulaC30H19ClN2O5
Molecular Weight522.94 g/mol
Exact Mass522.10
IUPAC Name2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4cccnc34)c(O)ccc12
InChIInChI=1S/C30H19ClN2O5/c31-22-13-20-26(14-25(22)35)38-29-19(27(20)17-7-1-2-8-18(17)30(36)37)10-11-24(34)21(29)15-33-23-9-3-5-16-6-4-12-32-28(16)23/h1-14,33-34H,15H2,(H,36,37)
InChIKeyQZVSWZMAEBPUPH-UHFFFAOYSA-N
XLogP6.78
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid (CID 24871774) is 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4cccnc34)c(O)ccc12.
What is the InChIKey of 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
The InChIKey is QZVSWZMAEBPUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN2O5/c31-22-13-20-26(14-25(22)35)38-29-19(27(20)17-7-1-2-8-18(17)30(36)37)10-11-24(34)21(29)15-33-23-9-3-5-16-6-4-12-32-28(16)23/h1-14,33-34H,15H2,(H,36,37).
What are the key properties of 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid?
2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid has a molecular weight of 522.94 g/mol, XLogP of 6.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-hydroxy-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 24871774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).