2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid

C39H22Cl2N2O7 — CID 20648403

IUPAC2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4cnc5ccccc5c4)c(=O)cc-3oc3cc(O)c(-c4cnc5ccccc5c4)cc23)c1Cl
InChIInChI=1S/C39H22Cl2N2O7/c40-27-13-26(38(46)47)37(41)36(35(27)39(48)49)34-24-11-22(20-9-18-5-1-3-7-28(18)42-16-20)30(44)14-32(24)50-33-15-31(45)23(12-25(33)34)21-10-19-6-2-4-8-29(19)43-17-21/h1-17,39,44,48-49H,(H,46,47)
InChIKeyRTXDYNNWZHPVCI-UHFFFAOYSA-N
MW701.52 g/mol
LogP8.69
Rot. Bonds5

About 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid

2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid (PubChem CID 20648403) has the molecular formula C39H22Cl2N2O7 and a molecular weight of 701.52 g/mol. Its IUPAC name is 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid
PubChem CID20648403
Molecular FormulaC39H22Cl2N2O7
Molecular Weight701.52 g/mol
Exact Mass700.08
IUPAC Name2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4cnc5ccccc5c4)c(=O)cc-3oc3cc(O)c(-c4cnc5ccccc5c4)cc23)c1Cl
InChIInChI=1S/C39H22Cl2N2O7/c40-27-13-26(38(46)47)37(41)36(35(27)39(48)49)34-24-11-22(20-9-18-5-1-3-7-28(18)42-16-20)30(44)14-32(24)50-33-15-31(45)23(12-25(33)34)21-10-19-6-2-4-8-29(19)43-17-21/h1-17,39,44,48-49H,(H,46,47)
InChIKeyRTXDYNNWZHPVCI-UHFFFAOYSA-N
XLogP8.69
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.52
LogP ≤ 58.69
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

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
2,5-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
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
2,5-Dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid
CID 20648402
2,5-Dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)benzoic acid
CID 20648404
2,5-Dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid
CID 20648405

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid?
The IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid (CID 20648403) is 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid is O=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4cnc5ccccc5c4)c(=O)cc-3oc3cc(O)c(-c4cnc5ccccc5c4)cc23)c1Cl.
What is the InChIKey of 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid?
The InChIKey is RTXDYNNWZHPVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22Cl2N2O7/c40-27-13-26(38(46)47)37(41)36(35(27)39(48)49)34-24-11-22(20-9-18-5-1-3-7-28(18)42-16-20)30(44)14-32(24)50-33-15-31(45)23(12-25(33)34)21-10-19-6-2-4-8-29(19)43-17-21/h1-17,39,44,48-49H,(H,46,47).
What are the key properties of 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid?
2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]benzoic acid has a molecular weight of 701.52 g/mol, XLogP of 8.69, 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-di(quinolin-3-yl)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 20648403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).