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

C45H30Cl2N2O7 — CID 20648405

IUPAC2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid
SMILESCc1ccccc1-c1c2oc3c(-c4ccccc4C)c(O)c(-c4cccnc4)cc3c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c-2cc(-c2cccnc2)c1=O
InChIInChI=1S/C45H30Cl2N2O7/c1-22-9-3-5-13-26(22)35-40(50)28(24-11-7-15-48-20-24)17-30-34(38-37(45(54)55)33(46)19-32(39(38)47)44(52)53)31-18-29(25-12-8-16-49-21-25)41(51)36(43(31)56-42(30)35)27-14-6-4-10-23(27)2/h3-21,45,50,54-55H,1-2H3,(H,52,53)
InChIKeyFWBOQXUVLOKZKB-UHFFFAOYSA-N
MW781.65 g/mol
LogP10.33
Rot. Bonds7

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

2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid (PubChem CID 20648405) has the molecular formula C45H30Cl2N2O7 and a molecular weight of 781.65 g/mol. Its IUPAC name is 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid
PubChem CID20648405
Molecular FormulaC45H30Cl2N2O7
Molecular Weight781.65 g/mol
Exact Mass780.14
IUPAC Name2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid
SMILESCc1ccccc1-c1c2oc3c(-c4ccccc4C)c(O)c(-c4cccnc4)cc3c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c-2cc(-c2cccnc2)c1=O
InChIInChI=1S/C45H30Cl2N2O7/c1-22-9-3-5-13-26(22)35-40(50)28(24-11-7-15-48-20-24)17-30-34(38-37(45(54)55)33(46)19-32(39(38)47)44(52)53)31-18-29(25-12-8-16-49-21-25)41(51)36(43(31)56-42(30)35)27-14-6-4-10-23(27)2/h3-21,45,50,54-55H,1-2H3,(H,52,53)
InChIKeyFWBOQXUVLOKZKB-UHFFFAOYSA-N
XLogP10.33
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.65
LogP ≤ 510.33
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-[[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
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
methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate
CID 18437085
2,5-Dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid
CID 20648402

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid?
The IUPAC name of 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) is 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-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-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid?
The canonical SMILES for 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid is Cc1ccccc1-c1c2oc3c(-c4ccccc4C)c(O)c(-c4cccnc4)cc3c(-c3c(Cl)c(C(=O)O)cc(Cl)c3C(O)O)c-2cc(-c2cccnc2)c1=O.
What is the InChIKey of 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid?
The InChIKey is FWBOQXUVLOKZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30Cl2N2O7/c1-22-9-3-5-13-26(22)35-40(50)28(24-11-7-15-48-20-24)17-30-34(38-37(45(54)55)33(46)19-32(39(38)47)44(52)53)31-18-29(25-12-8-16-49-21-25)41(51)36(43(31)56-42(30)35)27-14-6-4-10-23(27)2/h3-21,45,50,54-55H,1-2H3,(H,52,53).
What are the key properties of 2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid?
2,5-dichloro-4-(dihydroxymethyl)-3-[3-hydroxy-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid has a molecular weight of 781.65 g/mol, XLogP of 10.33, 7 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-4,5-bis(2-methylphenyl)-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl]benzoic acid is sourced from PubChem (CID 20648405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).