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

C23H14Cl3NO6 — CID 163461046

IUPAC2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(CCl)NCc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12
InChIInChI=1S/C23H14Cl3NO6/c24-8-19(29)27-9-14-21(30)16(26)6-13-20(10-3-1-2-4-11(10)23(31)32)12-5-15(25)17(28)7-18(12)33-22(13)14/h1-7,30H,8-9H2,(H,27,29)(H,31,32)
InChIKeyMLTVOFMWVOBDRC-UHFFFAOYSA-N
MW506.73 g/mol
LogP5.13
Rot. Bonds5

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

2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 163461046) has the molecular formula C23H14Cl3NO6 and a molecular weight of 506.73 g/mol. Its IUPAC name is 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID163461046
Molecular FormulaC23H14Cl3NO6
Molecular Weight506.73 g/mol
Exact Mass504.99
IUPAC Name2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(CCl)NCc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12
InChIInChI=1S/C23H14Cl3NO6/c24-8-19(29)27-9-14-21(30)16(26)6-13-20(10-3-1-2-4-11(10)23(31)32)12-5-15(25)17(28)7-18(12)33-22(13)14/h1-7,30H,8-9H2,(H,27,29)(H,31,32)
InChIKeyMLTVOFMWVOBDRC-UHFFFAOYSA-N
XLogP5.13
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-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

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 163461046) is 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(CCl)NCc1c(O)c(Cl)cc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12.
What is the InChIKey of 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is MLTVOFMWVOBDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3NO6/c24-8-19(29)27-9-14-21(30)16(26)6-13-20(10-3-1-2-4-11(10)23(31)32)12-5-15(25)17(28)7-18(12)33-22(13)14/h1-7,30H,8-9H2,(H,27,29)(H,31,32).
What are the key properties of 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 506.73 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-dichloro-4-[[(2-chloroacetyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 163461046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).