2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid

C26H17NO5 — CID 11640420

IUPAC2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
SMILESNc1ccc(Oc2ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc3c2)cc1
InChIInChI=1S/C26H17NO5/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/h1-14H,27H2,(H,29,30)
InChIKeyGIERQYKZWFLVGR-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.64
Rot. Bonds4

About 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid

2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 11640420) has the molecular formula C26H17NO5 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
PubChem CID11640420
Molecular FormulaC26H17NO5
Molecular Weight423.42 g/mol
Exact Mass423.11
IUPAC Name2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
SMILESNc1ccc(Oc2ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc3c2)cc1
InChIInChI=1S/C26H17NO5/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/h1-14H,27H2,(H,29,30)
InChIKeyGIERQYKZWFLVGR-UHFFFAOYSA-N
XLogP5.64
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

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
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
CID 71490024
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
CID 87693451
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid (CID 11640420) is 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid is Nc1ccc(Oc2ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc3c2)cc1.
What is the InChIKey of 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is GIERQYKZWFLVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO5/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/h1-14H,27H2,(H,29,30).
What are the key properties of 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid?
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 423.42 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 11640420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).