[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid

C19H10BrCl2O6P — CID 162419042

IUPAC[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
SMILESO=c1cc2oc3cc(O)c(Cl)cc3c(-c3ccc(Br)cc3P(=O)(O)O)c-2cc1Cl
InChIInChI=1S/C19H10BrCl2O6P/c20-8-1-2-9(18(3-8)29(25,26)27)19-10-4-12(21)14(23)6-16(10)28-17-7-15(24)13(22)5-11(17)19/h1-7,23H,(H2,25,26,27)
InChIKeyWZDGICAXMJLOIW-UHFFFAOYSA-N
MW516.07 g/mol
LogP5.14
Rot. Bonds2

About [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid

[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid (PubChem CID 162419042) has the molecular formula C19H10BrCl2O6P and a molecular weight of 516.07 g/mol. Its IUPAC name is [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
PubChem CID162419042
Molecular FormulaC19H10BrCl2O6P
Molecular Weight516.07 g/mol
Exact Mass513.88
IUPAC Name[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
SMILESO=c1cc2oc3cc(O)c(Cl)cc3c(-c3ccc(Br)cc3P(=O)(O)O)c-2cc1Cl
InChIInChI=1S/C19H10BrCl2O6P/c20-8-1-2-9(18(3-8)29(25,26)27)19-10-4-12(21)14(23)6-16(10)28-17-7-15(24)13(22)5-11(17)19/h1-7,23H,(H2,25,26,27)
InChIKeyWZDGICAXMJLOIW-UHFFFAOYSA-N
XLogP5.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
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
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
CID 122494154
N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494123
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494191
9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
CID 134197684
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215126
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
CID 122494170
2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
CID 88904179

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid?
The IUPAC name of [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid (CID 162419042) is [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid.
What is the SMILES notation for [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid?
The canonical SMILES for [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid is O=c1cc2oc3cc(O)c(Cl)cc3c(-c3ccc(Br)cc3P(=O)(O)O)c-2cc1Cl.
What is the InChIKey of [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid?
The InChIKey is WZDGICAXMJLOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrCl2O6P/c20-8-1-2-9(18(3-8)29(25,26)27)19-10-4-12(21)14(23)6-16(10)28-17-7-15(24)13(22)5-11(17)19/h1-7,23H,(H2,25,26,27).
What are the key properties of [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid?
[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid has a molecular weight of 516.07 g/mol, XLogP of 5.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid is sourced from PubChem (CID 162419042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).