2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde

C21H12O5 — CID 177034301

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C21H12O5/c22-10-12-1-2-13(11-23)18(7-12)21-16-5-3-14(24)8-19(16)26-20-9-15(25)4-6-17(20)21/h1-11,24H
InChIKeyNLWXLELTHGGKOA-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.90
Rot. Bonds3

About 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde

2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde (PubChem CID 177034301) has the molecular formula C21H12O5 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde
PubChem CID177034301
Molecular FormulaC21H12O5
Molecular Weight344.32 g/mol
Exact Mass344.07
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C21H12O5/c22-10-12-1-2-13(11-23)18(7-12)21-16-5-3-14(24)8-19(16)26-20-9-15(25)4-6-17(20)21/h1-11,24H
InChIKeyNLWXLELTHGGKOA-UHFFFAOYSA-N
XLogP3.90
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-9-phenylxanthen-3-one
CID 2818392
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
CID 177485324
CID 177485324
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
1-[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-octylthiourea
CID 145371974
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one
CID 90380477

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde (CID 177034301) is 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde is O=Cc1ccc(C=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde?
The InChIKey is NLWXLELTHGGKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O5/c22-10-12-1-2-13(11-23)18(7-12)21-16-5-3-14(24)8-19(16)26-20-9-15(25)4-6-17(20)21/h1-11,24H.
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde?
2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde has a molecular weight of 344.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde is sourced from PubChem (CID 177034301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).