4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid

C28H15Cl3O6 — CID 58460657

IUPAC4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid
SMILESCC(=O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(-c4ccccc4)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1Cl
InChIInChI=1S/C28H15Cl3O6/c1-12(32)14-8-19(30)25(28(35)36)26(27(14)31)24-16-7-15(13-5-3-2-4-6-13)20(33)10-22(16)37-23-11-21(34)18(29)9-17(23)24/h2-11,34H,1H3,(H,35,36)
InChIKeyWRTSHLQKIYPWJC-UHFFFAOYSA-N
MW553.78 g/mol
LogP7.80
Rot. Bonds4

About 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid

4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid (PubChem CID 58460657) has the molecular formula C28H15Cl3O6 and a molecular weight of 553.78 g/mol. Its IUPAC name is 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid
PubChem CID58460657
Molecular FormulaC28H15Cl3O6
Molecular Weight553.78 g/mol
Exact Mass551.99
IUPAC Name4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid
SMILESCC(=O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(-c4ccccc4)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1Cl
InChIInChI=1S/C28H15Cl3O6/c1-12(32)14-8-19(30)25(28(35)36)26(27(14)31)24-16-7-15(13-5-3-2-4-6-13)20(33)10-22(16)37-23-11-21(34)18(29)9-17(23)24/h2-11,34H,1H3,(H,35,36)
InChIKeyWRTSHLQKIYPWJC-UHFFFAOYSA-N
XLogP7.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.78
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid
CID 170030572
9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
CID 134197684
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
CID 157237113
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
CID 122494201
2-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-3-oxoxanthen-9-yl]benzoic acid
CID 88566914
[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
CID 162419042

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid?
The IUPAC name of 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid (CID 58460657) is 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid is CC(=O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(-c4ccccc4)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1Cl.
What is the InChIKey of 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid?
The InChIKey is WRTSHLQKIYPWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15Cl3O6/c1-12(32)14-8-19(30)25(28(35)36)26(27(14)31)24-16-7-15(13-5-3-2-4-6-13)20(33)10-22(16)37-23-11-21(34)18(29)9-17(23)24/h2-11,34H,1H3,(H,35,36).
What are the key properties of 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid?
4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid has a molecular weight of 553.78 g/mol, XLogP of 7.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,6-dichloro-2-(2-chloro-3-hydroxy-6-oxo-7-phenylxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58460657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).