2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C29H22BCl2NO7 — CID 101426803

IUPAC2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCN(Cc1ccccc1B(O)O)Cc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12
InChIInChI=1S/C29H22BCl2NO7/c1-33(13-15-6-2-5-9-21(15)30(38)39)14-20-27(35)23(32)11-19-26(16-7-3-4-8-17(16)29(36)37)18-10-22(31)24(34)12-25(18)40-28(19)20/h2-12,35,38-39H,13-14H2,1H3,(H,36,37)
InChIKeyBTWSMQLWCYMZMS-UHFFFAOYSA-N
MW578.21 g/mol
LogP4.59
Rot. Bonds7

About 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 101426803) has the molecular formula C29H22BCl2NO7 and a molecular weight of 578.21 g/mol. Its IUPAC name is 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID101426803
Molecular FormulaC29H22BCl2NO7
Molecular Weight578.21 g/mol
Exact Mass577.09
IUPAC Name2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCN(Cc1ccccc1B(O)O)Cc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12
InChIInChI=1S/C29H22BCl2NO7/c1-33(13-15-6-2-5-9-21(15)30(38)39)14-20-27(35)23(32)11-19-26(16-7-3-4-8-17(16)29(36)37)18-10-22(31)24(34)12-25(18)40-28(19)20/h2-12,35,38-39H,13-14H2,1H3,(H,36,37)
InChIKeyBTWSMQLWCYMZMS-UHFFFAOYSA-N
XLogP4.59
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.21
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 164704822
2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 89130883
2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 102331975
2-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-3-oxoxanthen-9-yl]benzoic acid
CID 88566914
2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 24871773
disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide
CID 173205137
2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 90846172
2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid
CID 143077657
2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 24872605
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101370249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 101426803) is 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is CN(Cc1ccccc1B(O)O)Cc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12.
What is the InChIKey of 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is BTWSMQLWCYMZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BCl2NO7/c1-33(13-15-6-2-5-9-21(15)30(38)39)14-20-27(35)23(32)11-19-26(16-7-3-4-8-17(16)29(36)37)18-10-22(31)24(34)12-25(18)40-28(19)20/h2-12,35,38-39H,13-14H2,1H3,(H,36,37).
What are the key properties of 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 578.21 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 101426803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).