2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid

C25H20Cl2N2O6 — CID 89030425

IUPAC2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C25H20Cl2N2O6/c1-29(2)6-5-28-24(32)12-3-4-13(14(7-12)25(33)34)23-15-8-17(26)19(30)10-21(15)35-22-11-20(31)18(27)9-16(22)23/h3-4,7-11,30H,5-6H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyAVIRABJCDYSIQV-UHFFFAOYSA-N
MW515.35 g/mol
LogP4.57
Rot. Bonds6

About 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid

2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid (PubChem CID 89030425) has the molecular formula C25H20Cl2N2O6 and a molecular weight of 515.35 g/mol. Its IUPAC name is 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid
PubChem CID89030425
Molecular FormulaC25H20Cl2N2O6
Molecular Weight515.35 g/mol
Exact Mass514.07
IUPAC Name2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C25H20Cl2N2O6/c1-29(2)6-5-28-24(32)12-3-4-13(14(7-12)25(33)34)23-15-8-17(26)19(30)10-21(15)35-22-11-20(31)18(27)9-16(22)23/h3-4,7-11,30H,5-6H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyAVIRABJCDYSIQV-UHFFFAOYSA-N
XLogP4.57
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid (CID 89030425) is 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid is CN(C)CCNC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1.
What is the InChIKey of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid?
The InChIKey is AVIRABJCDYSIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O6/c1-29(2)6-5-28-24(32)12-3-4-13(14(7-12)25(33)34)23-15-8-17(26)19(30)10-21(15)35-22-11-20(31)18(27)9-16(22)23/h3-4,7-11,30H,5-6H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid?
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid has a molecular weight of 515.35 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(dimethylamino)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 89030425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).