3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid

C28H19NO7 — CID 71667902

IUPAC3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
SMILESCN(c1ccc(O)cc1)c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C28H19NO7/c1-29(15-5-8-17(30)9-6-15)16-7-11-19-23(13-16)36-24-14-18(31)10-12-20(24)25(19)21-3-2-4-22(27(32)33)26(21)28(34)35/h2-14,30H,1H3,(H,32,33)(H,34,35)
InChIKeyDARVVWDAECYPMT-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.43
Rot. Bonds5

About 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid

3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid (PubChem CID 71667902) has the molecular formula C28H19NO7 and a molecular weight of 481.46 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid.

Molecular Properties

Compound Name3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
PubChem CID71667902
Molecular FormulaC28H19NO7
Molecular Weight481.46 g/mol
Exact Mass481.12
IUPAC Name3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
SMILESCN(c1ccc(O)cc1)c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C28H19NO7/c1-29(15-5-8-17(30)9-6-15)16-7-11-19-23(13-16)36-24-14-18(31)10-12-20(24)25(19)21-3-2-4-22(27(32)33)26(21)28(34)35/h2-14,30H,1H3,(H,32,33)(H,34,35)
InChIKeyDARVVWDAECYPMT-UHFFFAOYSA-N
XLogP5.43
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.43
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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Related Compounds

ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid
CID 14944479
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 91827751
4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium
CID 163471005
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
CID 59467539
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
ethane;formic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[methyl(4-oxobutanoyl)amino]benzoic acid
CID 143066158
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid?
The IUPAC name of 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid (CID 71667902) is 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid.
What is the SMILES notation for 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid?
The canonical SMILES for 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid is CN(c1ccc(O)cc1)c1ccc2c(-c3cccc(C(=O)O)c3C(=O)O)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid?
The InChIKey is DARVVWDAECYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO7/c1-29(15-5-8-17(30)9-6-15)16-7-11-19-23(13-16)36-24-14-18(31)10-12-20(24)25(19)21-3-2-4-22(27(32)33)26(21)28(34)35/h2-14,30H,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid?
3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid has a molecular weight of 481.46 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid is sourced from PubChem (CID 71667902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).