2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid

C126H77Cl6FN4O21 — CID 157462972

IUPAC2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid
SMILESCc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c3c4ccccc4c(=O)c(-c4cccnc4)c-3oc12.Cc1ccccc1-c1c2oc3c(-c4ccccc4C)c(O)c(-c4cccnc4)cc3c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c-2c2ccccc2c1=O.Cc1ccccc1-c1c2oc3c(F)c(O)c4ccccc4c3c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c-2cc(-c2cccnc2)c1=O
InChIInChI=1S/C45H29Cl2NO7.C43H26Cl2N2O7.C38H22Cl2FNO7/c1-22-10-3-5-13-25(22)37-41(50)29(24-12-9-17-48-21-24)18-31-30(19-32-36(45(53)54)34(46)20-33(39(32)47)44(51)52)35-27-15-7-8-16-28(27)40(49)38(43(35)55-42(31)37)26-14-6-4-11-23(26)2;1-21-8-2-3-11-24(21)36-39(49)27(22-9-6-14-46-19-22)16-29-28(17-30-35(43(52)53)32(44)18-31(37(30)45)42(50)51)34-25-12-4-5-13-26(25)38(48)33(41(34)54-40(29)36)23-10-7-15-47-20-23;1-17-7-2-3-9-19(17)30-33(43)22(18-8-6-12-42-16-18)13-24-23(14-25-29(38(47)48)27(39)15-26(31(25)40)37(45)46)28-20-10-4-5-11-21(20)34(44)32(41)36(28)49-35(24)30/h3-18,20-21,50H,19H2,1-2H3,(H,51,52)(H,53,54);2-16,18-20,49H,17H2,1H3,(H,50,51)(H,52,53);2-13,15-16,44H,14H2,1H3,(H,45,46)(H,47,48)
InChIKeyJOEXENSIKNRJTO-UHFFFAOYSA-N
MW2214.72 g/mol
LogP30.44
Rot. Bonds20

About 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid

2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid (PubChem CID 157462972) has the molecular formula C126H77Cl6FN4O21 and a molecular weight of 2214.72 g/mol. Its IUPAC name is 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid.

Molecular Properties

Compound Name2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid
PubChem CID157462972
Molecular FormulaC126H77Cl6FN4O21
Molecular Weight2214.72 g/mol
Exact Mass2210.32
IUPAC Name2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid
SMILESCc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c3c4ccccc4c(=O)c(-c4cccnc4)c-3oc12.Cc1ccccc1-c1c2oc3c(-c4ccccc4C)c(O)c(-c4cccnc4)cc3c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c-2c2ccccc2c1=O.Cc1ccccc1-c1c2oc3c(F)c(O)c4ccccc4c3c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c-2cc(-c2cccnc2)c1=O
InChIInChI=1S/C45H29Cl2NO7.C43H26Cl2N2O7.C38H22Cl2FNO7/c1-22-10-3-5-13-25(22)37-41(50)29(24-12-9-17-48-21-24)18-31-30(19-32-36(45(53)54)34(46)20-33(39(32)47)44(51)52)35-27-15-7-8-16-28(27)40(49)38(43(35)55-42(31)37)26-14-6-4-11-23(26)2;1-21-8-2-3-11-24(21)36-39(49)27(22-9-6-14-46-19-22)16-29-28(17-30-35(43(52)53)32(44)18-31(37(30)45)42(50)51)34-25-12-4-5-13-26(25)38(48)33(41(34)54-40(29)36)23-10-7-15-47-20-23;1-17-7-2-3-9-19(17)30-33(43)22(18-8-6-12-42-16-18)13-24-23(14-25-29(38(47)48)27(39)15-26(31(25)40)37(45)46)28-20-10-4-5-11-21(20)34(44)32(41)36(28)49-35(24)30/h3-18,20-21,50H,19H2,1-2H3,(H,51,52)(H,53,54);2-16,18-20,49H,17H2,1H3,(H,50,51)(H,52,53);2-13,15-16,44H,14H2,1H3,(H,45,46)(H,47,48)
InChIKeyJOEXENSIKNRJTO-UHFFFAOYSA-N
XLogP30.44
TPSA426.68 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002214.72
LogP ≤ 530.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[2-[7-(2-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(6-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[6-[2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 157187986
4-[(E)-but-2-en-2-yl]pyridine;2-chloro-4-fluoro-1-[(E)-prop-1-enyl]benzene;1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;2-fluoro-1-[(E)-prop-1-enyl]-4-(trifluoromethyl)benzene;1-methoxy-2-[(E)-prop-1-enyl]benzene;3-[(E)-prop-1-enyl]benzoic acid;2-[(E)-prop-1-enyl]pyridine;3-[(E)-prop-1-enyl]pyridine;1-[(E)-prop-1-enyl]-3-(trifluoromethoxy)benzene;1-[(E)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 157607269
3-[2-[7-(2-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-methylbut-1-ynyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[6-[2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 158472481
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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid?
The IUPAC name of 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid (CID 157462972) is 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid.
What is the SMILES notation for 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid?
The canonical SMILES for 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid is Cc1ccccc1-c1c(O)c(-c2cccnc2)cc2c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c3c4ccccc4c(=O)c(-c4cccnc4)c-3oc12.Cc1ccccc1-c1c2oc3c(-c4ccccc4C)c(O)c(-c4cccnc4)cc3c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c-2c2ccccc2c1=O.Cc1ccccc1-c1c2oc3c(F)c(O)c4ccccc4c3c(Cc3c(Cl)c(C(=O)O)cc(Cl)c3C(=O)O)c-2cc(-c2cccnc2)c1=O.
What is the InChIKey of 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid?
The InChIKey is JOEXENSIKNRJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29Cl2NO7.C43H26Cl2N2O7.C38H22Cl2FNO7/c1-22-10-3-5-13-25(22)37-41(50)29(24-12-9-17-48-21-24)18-31-30(19-32-36(45(53)54)34(46)20-33(39(32)47)44(51)52)35-27-15-7-8-16-28(27)40(49)38(43(35)55-42(31)37)26-14-6-4-11-23(26)2;1-21-8-2-3-11-24(21)36-39(49)27(22-9-6-14-46-19-22)16-29-28(17-30-35(43(52)53)32(44)18-31(37(30)45)42(50)51)34-25-12-4-5-13-26(25)38(48)33(41(34)54-40(29)36)23-10-7-15-47-20-23;1-17-7-2-3-9-19(17)30-33(43)22(18-8-6-12-42-16-18)13-24-23(14-25-29(38(47)48)27(39)15-26(31(25)40)37(45)46)28-20-10-4-5-11-21(20)34(44)32(41)36(28)49-35(24)30/h3-18,20-21,50H,19H2,1-2H3,(H,51,52)(H,53,54);2-16,18-20,49H,17H2,1H3,(H,50,51)(H,52,53);2-13,15-16,44H,14H2,1H3,(H,45,46)(H,47,48).
What are the key properties of 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid?
2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid has a molecular weight of 2214.72 g/mol, XLogP of 30.44, 20 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid;2,5-dichloro-3-[[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid is sourced from PubChem (CID 157462972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).