2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate

C19H11Cl4N2O5- — CID 2275514

IUPAC2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C([O-])c1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C19H12Cl4N2O5/c20-13-11-12(14(21)16(23)15(13)22)18(27)25(17(11)26)8-1-2-10(9(7-8)19(28)29)24-3-5-30-6-4-24/h1-2,7H,3-6H2,(H,28,29)/p-1
InChIKeyZCFAZVHCUXYPJO-UHFFFAOYSA-M
MW489.12 g/mol
LogP3.30
Rot. Bonds3

About 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate

2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2275514) has the molecular formula C19H11Cl4N2O5- and a molecular weight of 489.12 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2275514
Molecular FormulaC19H11Cl4N2O5-
Molecular Weight489.12 g/mol
Exact Mass486.94
IUPAC Name2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C([O-])c1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C19H12Cl4N2O5/c20-13-11-12(14(21)16(23)15(13)22)18(27)25(17(11)26)8-1-2-10(9(7-8)19(28)29)24-3-5-30-6-4-24/h1-2,7H,3-6H2,(H,28,29)/p-1
InChIKeyZCFAZVHCUXYPJO-UHFFFAOYSA-M
XLogP3.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.12
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 2433198
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid
CID 7431149
5-[(2,6-dichlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7326704
5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
CID 68542297
2-chloro-5-fluoro-4-morpholin-4-ylbenzoate
CID 3497323
4-chloro-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 4218611
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755
2-methyl-3-morpholin-4-ylbenzoate
CID 7148425
2-amino-1-(5-chloro-2-morpholin-4-ylphenyl)ethanone
CID 117390088
N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide
CID 98143407
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate (CID 2275514) is 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate is O=C([O-])c1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is ZCFAZVHCUXYPJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12Cl4N2O5/c20-13-11-12(14(21)16(23)15(13)22)18(27)25(17(11)26)8-1-2-10(9(7-8)19(28)29)24-3-5-30-6-4-24/h1-2,7H,3-6H2,(H,28,29)/p-1.
What are the key properties of 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate?
2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 489.12 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2275514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).