4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate

C53H36N2O10-2 — CID 159237232

IUPAC4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate
SMILESCc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1.NC1C=CC(=O)C=C1.Nc1ccc(Oc2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=O)cc-4oc3c2)cc1
InChIInChI=1S/C26H17NO5.C21H14O4.C6H7NO/c27-15-5-8-17(9-6-15)31-18-10-12-22-24(14-18)32-23-13-16(28)7-11-21(23)25(22)19-3-1-2-4-20(19)26(29)30;1-12-6-8-16-18(10-12)25-19-11-13(22)7-9-17(19)20(16)14-4-2-3-5-15(14)21(23)24;7-5-1-3-6(8)4-2-5/h1-14H,27H2,(H,29,30);2-11H,1H3,(H,23,24);1-5H,7H2/p-2
InChIKeyKTQBLVOAMXZBPB-UHFFFAOYSA-L
MW860.88 g/mol
LogP7.55
Rot. Bonds6

About 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate

4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate (PubChem CID 159237232) has the molecular formula C53H36N2O10-2 and a molecular weight of 860.88 g/mol. Its IUPAC name is 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate
PubChem CID159237232
Molecular FormulaC53H36N2O10-2
Molecular Weight860.88 g/mol
Exact Mass860.24
IUPAC Name4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate
SMILESCc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1.NC1C=CC(=O)C=C1.Nc1ccc(Oc2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=O)cc-4oc3c2)cc1
InChIInChI=1S/C26H17NO5.C21H14O4.C6H7NO/c27-15-5-8-17(9-6-15)31-18-10-12-22-24(14-18)32-23-13-16(28)7-11-21(23)25(22)19-3-1-2-4-20(19)26(29)30;1-12-6-8-16-18(10-12)25-19-11-13(22)7-9-17(19)20(16)14-4-2-3-5-15(14)21(23)24;7-5-1-3-6(8)4-2-5/h1-14H,27H2,(H,29,30);2-11H,1H3,(H,23,24);1-5H,7H2/p-2
InChIKeyKTQBLVOAMXZBPB-UHFFFAOYSA-L
XLogP7.55
TPSA219.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.88
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate (CID 159237232) is 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate is Cc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=O)cc-3oc2c1.NC1C=CC(=O)C=C1.Nc1ccc(Oc2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=O)cc-4oc3c2)cc1.
What is the InChIKey of 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
The InChIKey is KTQBLVOAMXZBPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H17NO5.C21H14O4.C6H7NO/c27-15-5-8-17(9-6-15)31-18-10-12-22-24(14-18)32-23-13-16(28)7-11-21(23)25(22)19-3-1-2-4-20(19)26(29)30;1-12-6-8-16-18(10-12)25-19-11-13(22)7-9-17(19)20(16)14-4-2-3-5-15(14)21(23)24;7-5-1-3-6(8)4-2-5/h1-14H,27H2,(H,29,30);2-11H,1H3,(H,23,24);1-5H,7H2/p-2.
What are the key properties of 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate?
4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate has a molecular weight of 860.88 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-2,5-dien-1-one;2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoate;2-(3-methyl-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 159237232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).