3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid

C21H8Cl6O4 — CID 89417728

IUPAC3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1c(Cl)cc2c(-c3c(Cl)ccc(Cl)c3C(=O)O)c3cc(Cl)c(=O)c(Cl)c-3oc2c1Cl
InChIInChI=1S/C21H8Cl6O4/c1-6-11(24)4-7-13(14-9(22)2-3-10(23)15(14)21(29)30)8-5-12(25)18(28)17(27)20(8)31-19(7)16(6)26/h2-5H,1H3,(H,29,30)
InChIKeyMQTFUBVIBYMJBY-UHFFFAOYSA-N
MW537.01 g/mol
LogP8.49
Rot. Bonds2

About 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid

3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89417728) has the molecular formula C21H8Cl6O4 and a molecular weight of 537.01 g/mol. Its IUPAC name is 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid
PubChem CID89417728
Molecular FormulaC21H8Cl6O4
Molecular Weight537.01 g/mol
Exact Mass533.86
IUPAC Name3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1c(Cl)cc2c(-c3c(Cl)ccc(Cl)c3C(=O)O)c3cc(Cl)c(=O)c(Cl)c-3oc2c1Cl
InChIInChI=1S/C21H8Cl6O4/c1-6-11(24)4-7-13(14-9(22)2-3-10(23)15(14)21(29)30)8-5-12(25)18(28)17(27)20(8)31-19(7)16(6)26/h2-5H,1H3,(H,29,30)
InChIKeyMQTFUBVIBYMJBY-UHFFFAOYSA-N
XLogP8.49
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-4-(2-methylpropyl)-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 122674791
2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
CID 87244217
2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 46898230
2-(4,5-dichloro-3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)-4-methylbenzoic acid
CID 144555537
4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
CID 91094390
bis(carbon dioxide);9-(2-carboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;9-(2,4-dicarboxy-3,6-dichlorophenyl)-3-ethylimino-2,6,7-trimethylxanthene-4,5-disulfonate;3,6-dichloro-2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoic acid;methane
CID 176546408
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
CID 170607515
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-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
6-chloro-3-fluoro-2-methylbenzoic acid
CID 68752912
4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 56625646
2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid
CID 135433367

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid (CID 89417728) is 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid is Cc1c(Cl)cc2c(-c3c(Cl)ccc(Cl)c3C(=O)O)c3cc(Cl)c(=O)c(Cl)c-3oc2c1Cl.
What is the InChIKey of 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is MQTFUBVIBYMJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8Cl6O4/c1-6-11(24)4-7-13(14-9(22)2-3-10(23)15(14)21(29)30)8-5-12(25)18(28)17(27)20(8)31-19(7)16(6)26/h2-5H,1H3,(H,29,30).
What are the key properties of 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid?
3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 537.01 g/mol, XLogP of 8.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(2,4,5,7-tetrachloro-3-methyl-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89417728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).