2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid

C44H40Cl2N2O7 — CID 102331975

IUPAC2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN3CCC(O)(c4ccccc4)CC3)c-2oc2c(CN3CCC(O)(c4ccccc4)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C44H40Cl2N2O7/c45-35-23-31-37(29-13-7-8-14-30(29)42(51)52)32-24-36(46)39(50)34(26-48-21-17-44(54,18-22-48)28-11-5-2-6-12-28)41(32)55-40(31)33(38(35)49)25-47-19-15-43(53,16-20-47)27-9-3-1-4-10-27/h1-14,23-24,49,53-54H,15-22,25-26H2,(H,51,52)
InChIKeyXRLHRSMFMCPCJA-UHFFFAOYSA-N
MW779.72 g/mol
LogP8.24
Rot. Bonds8

About 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid

2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 102331975) has the molecular formula C44H40Cl2N2O7 and a molecular weight of 779.72 g/mol. Its IUPAC name is 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid
PubChem CID102331975
Molecular FormulaC44H40Cl2N2O7
Molecular Weight779.72 g/mol
Exact Mass778.22
IUPAC Name2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN3CCC(O)(c4ccccc4)CC3)c-2oc2c(CN3CCC(O)(c4ccccc4)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C44H40Cl2N2O7/c45-35-23-31-37(29-13-7-8-14-30(29)42(51)52)32-24-36(46)39(50)34(26-48-21-17-44(54,18-22-48)28-11-5-2-6-12-28)41(32)55-40(31)33(38(35)49)25-47-19-15-43(53,16-20-47)27-9-3-1-4-10-27/h1-14,23-24,49,53-54H,15-22,25-26H2,(H,51,52)
InChIKeyXRLHRSMFMCPCJA-UHFFFAOYSA-N
XLogP8.24
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.72
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic 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-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
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-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101426803
2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101483565
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
CID 170607515
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6077520
2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate
CID 169278542
2-[2-chloro-3-hydroxy-4-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 88911689
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-3-hydroxy-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid;carbon dioxide
CID 123719579
2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
CID 102150206
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-6-amino-2-chloro-4-[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid;carbon dioxide
CID 123442984

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid (CID 102331975) is 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN3CCC(O)(c4ccccc4)CC3)c-2oc2c(CN3CCC(O)(c4ccccc4)CC3)c(O)c(Cl)cc12.
What is the InChIKey of 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is XRLHRSMFMCPCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40Cl2N2O7/c45-35-23-31-37(29-13-7-8-14-30(29)42(51)52)32-24-36(46)39(50)34(26-48-21-17-44(54,18-22-48)28-11-5-2-6-12-28)41(32)55-40(31)33(38(35)49)25-47-19-15-43(53,16-20-47)27-9-3-1-4-10-27/h1-14,23-24,49,53-54H,15-22,25-26H2,(H,51,52).
What are the key properties of 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid?
2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 779.72 g/mol, XLogP of 8.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-dichloro-3-hydroxy-4,5-bis[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 102331975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).