2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid

C31H18Cl2N2O7 — CID 20648402

IUPAC2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4cccnc4)c(=O)cc-3oc3cc(O)c(-c4cccnc4)cc23)c1Cl
InChIInChI=1S/C31H18Cl2N2O7/c32-21-9-20(30(38)39)29(33)28(27(21)31(40)41)26-18-7-16(14-3-1-5-34-12-14)22(36)10-24(18)42-25-11-23(37)17(8-19(25)26)15-4-2-6-35-13-15/h1-13,31,36,40-41H,(H,38,39)
InChIKeyXEWUZBVPYMHXCX-UHFFFAOYSA-N
MW601.40 g/mol
LogP6.38
Rot. Bonds5

About 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid

2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid (PubChem CID 20648402) has the molecular formula C31H18Cl2N2O7 and a molecular weight of 601.40 g/mol. Its IUPAC name is 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid
PubChem CID20648402
Molecular FormulaC31H18Cl2N2O7
Molecular Weight601.40 g/mol
Exact Mass600.05
IUPAC Name2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4cccnc4)c(=O)cc-3oc3cc(O)c(-c4cccnc4)cc23)c1Cl
InChIInChI=1S/C31H18Cl2N2O7/c32-21-9-20(30(38)39)29(33)28(27(21)31(40)41)26-18-7-16(14-3-1-5-34-12-14)22(36)10-24(18)42-25-11-23(37)17(8-19(25)26)15-4-2-6-35-13-15/h1-13,31,36,40-41H,(H,38,39)
InChIKeyXEWUZBVPYMHXCX-UHFFFAOYSA-N
XLogP6.38
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.40
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-((6-chloropyridin-3-yl)methoxy)-2-(4-((6-chloropyridin-3-yl)methoxy)phenyl)-5-hydroxy-4H-chromen-4-one
CID 46911061
2,5-Dichloro-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]terephthalic acid
CID 9917926
2,5-Dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid
CID 20648413
2-[[3-Chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid
CID 90877375
2,5-Dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid
CID 136115721
12-(2,5-Dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one
CID 142079922
4,7-Dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid
CID 10122651
3-(4-Chlorophenyl)-5-hydroxy-10-(pyridin-3-yl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 110207908
2,5-Dichloro-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]terephthalic acid
CID 9853448
2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid
CID 9896899
2,5-Dichloro-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]terephthalic acid
CID 9961701
2,5-Dichloro-3-[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]terephthalic acid
CID 9962132

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid?
The IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid (CID 20648402) is 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid.
What is the SMILES notation for 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid?
The canonical SMILES for 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid is O=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4cccnc4)c(=O)cc-3oc3cc(O)c(-c4cccnc4)cc23)c1Cl.
What is the InChIKey of 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid?
The InChIKey is XEWUZBVPYMHXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl2N2O7/c32-21-9-20(30(38)39)29(33)28(27(21)31(40)41)26-18-7-16(14-3-1-5-34-12-14)22(36)10-24(18)42-25-11-23(37)17(8-19(25)26)15-4-2-6-35-13-15/h1-13,31,36,40-41H,(H,38,39).
What are the key properties of 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid?
2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid has a molecular weight of 601.40 g/mol, XLogP of 6.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid is sourced from PubChem (CID 20648402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).