12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one

C36H22Cl2FNO3 — CID 142079922

IUPAC12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one
SMILESCc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3cc(Cl)cc(C)c3Cl)c3c4ccccc4c(=O)c(F)c-3oc12
InChIInChI=1S/C36H22Cl2FNO3/c1-18-8-3-4-10-22(18)30-33(41)25(20-9-7-13-40-17-20)16-27-28(26-15-21(37)14-19(2)31(26)38)29-23-11-5-6-12-24(23)34(42)32(39)36(29)43-35(27)30/h3-17,41H,1-2H3
InChIKeyLGDRXKXZIMNDNL-UHFFFAOYSA-N
MW606.48 g/mol
LogP10.22
Rot. Bonds3

About 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one

12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one (PubChem CID 142079922) has the molecular formula C36H22Cl2FNO3 and a molecular weight of 606.48 g/mol. Its IUPAC name is 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one.

Molecular Properties

Compound Name12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one
PubChem CID142079922
Molecular FormulaC36H22Cl2FNO3
Molecular Weight606.48 g/mol
Exact Mass605.10
IUPAC Name12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one
SMILESCc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3cc(Cl)cc(C)c3Cl)c3c4ccccc4c(=O)c(F)c-3oc12
InChIInChI=1S/C36H22Cl2FNO3/c1-18-8-3-4-10-22(18)30-33(41)25(20-9-7-13-40-17-20)16-27-28(26-15-21(37)14-19(2)31(26)38)29-23-11-5-6-12-24(23)34(42)32(39)36(29)43-35(27)30/h3-17,41H,1-2H3
InChIKeyLGDRXKXZIMNDNL-UHFFFAOYSA-N
XLogP10.22
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.48
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-Chloro-phenyl)-5,7-dihydroxy-8-pyridin-4-yl-chromen-4-one
CID 136023343
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
3-{4-[3-Chloro-5-(2-pyridin-3-yl-4-trifluoromethyl-phenoxy)-phenoxy]-2-methyl-phenyl}-propionic acid
CID 11466684
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
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
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
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)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 93791491
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 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one?
The IUPAC name of 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one (CID 142079922) is 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one.
What is the SMILES notation for 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one?
The canonical SMILES for 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one is Cc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(-c3cc(Cl)cc(C)c3Cl)c3c4ccccc4c(=O)c(F)c-3oc12.
What is the InChIKey of 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one?
The InChIKey is LGDRXKXZIMNDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Cl2FNO3/c1-18-8-3-4-10-22(18)30-33(41)25(20-9-7-13-40-17-20)16-27-28(26-15-21(37)14-19(2)31(26)38)29-23-11-5-6-12-24(23)34(42)32(39)36(29)43-35(27)30/h3-17,41H,1-2H3.
What are the key properties of 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one?
12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one has a molecular weight of 606.48 g/mol, XLogP of 10.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,5-dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one is sourced from PubChem (CID 142079922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).