ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid

C28H32O5 — CID 170607515

IUPACethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCC.CC.Cc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=O)c(C)c-3oc2c(C)c1O
InChIInChI=1S/C24H20O5.2C2H6/c1-11-9-17-19(15-7-5-6-8-16(15)24(27)28)18-10-12(2)21(26)14(4)23(18)29-22(17)13(3)20(11)25;2*1-2/h5-10,25H,1-4H3,(H,27,28);2*1-2H3
InChIKeyGTBIHZAYHWOYIN-UHFFFAOYSA-N
MW448.56 g/mol
LogP7.25
Rot. Bonds2

About ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid

ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 170607515) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Nameethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
PubChem CID170607515
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Nameethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCC.CC.Cc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=O)c(C)c-3oc2c(C)c1O
InChIInChI=1S/C24H20O5.2C2H6/c1-11-9-17-19(15-7-5-6-8-16(15)24(27)28)18-10-12(2)21(26)14(4)23(18)29-22(17)13(3)20(11)25;2*1-2/h5-10,25H,1-4H3,(H,27,28);2*1-2H3
InChIKeyGTBIHZAYHWOYIN-UHFFFAOYSA-N
XLogP7.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2,4,5,7,9-pentamethylxanthen-3-one
CID 170609320
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide
CID 143603431
2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101483565
2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 46898230
6-hydroxy-3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
CID 19972429
3-methyl-2-[2-(oxiran-2-ylmethyl)phenyl]-4-oxochromene-8-carboxylic acid
CID 88698580
2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 102331975
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
2-(2,3-dimethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylic acid
CID 13288116
CID 131875999
CID 131875999

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid (CID 170607515) is ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid is CC.CC.Cc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=O)c(C)c-3oc2c(C)c1O.
What is the InChIKey of ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is GTBIHZAYHWOYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5.2C2H6/c1-11-9-17-19(15-7-5-6-8-16(15)24(27)28)18-10-12(2)21(26)14(4)23(18)29-22(17)13(3)20(11)25;2*1-2/h5-10,25H,1-4H3,(H,27,28);2*1-2H3.
What are the key properties of ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid?
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 448.56 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 170607515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).