8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid

C31H19ClN2O7 — CID 24871772

IUPAC8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C31H19ClN2O7/c32-21-12-19-26(13-25(21)36)41-29-18(27(19)16-5-1-2-6-17(16)30(37)38)9-11-24(35)20(29)14-33-22-7-3-4-15-8-10-23(31(39)40)34-28(15)22/h1-13,33,35H,14H2,(H,37,38)(H,39,40)
InChIKeyHOXRGRLAOBHDBU-UHFFFAOYSA-N
MW566.95 g/mol
LogP6.48
Rot. Bonds6

About 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid

8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid (PubChem CID 24871772) has the molecular formula C31H19ClN2O7 and a molecular weight of 566.95 g/mol. Its IUPAC name is 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
PubChem CID24871772
Molecular FormulaC31H19ClN2O7
Molecular Weight566.95 g/mol
Exact Mass566.09
IUPAC Name8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C31H19ClN2O7/c32-21-12-19-26(13-25(21)36)41-29-18(27(19)16-5-1-2-6-17(16)30(37)38)9-11-24(35)20(29)14-33-22-7-3-4-15-8-10-23(31(39)40)34-28(15)22/h1-13,33,35H,14H2,(H,37,38)(H,39,40)
InChIKeyHOXRGRLAOBHDBU-UHFFFAOYSA-N
XLogP6.48
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
The IUPAC name of 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid (CID 24871772) is 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid is O=C(O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.
What is the InChIKey of 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
The InChIKey is HOXRGRLAOBHDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClN2O7/c32-21-12-19-26(13-25(21)36)41-29-18(27(19)16-5-1-2-6-17(16)30(37)38)9-11-24(35)20(29)14-33-22-7-3-4-15-8-10-23(31(39)40)34-28(15)22/h1-13,33,35H,14H2,(H,37,38)(H,39,40).
What are the key properties of 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid?
8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid has a molecular weight of 566.95 g/mol, XLogP of 6.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[9-(2-carboxyphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid is sourced from PubChem (CID 24871772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).