(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate

C28H17Cl4NO8 — CID 138492619

IUPAC(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
SMILESCC1(C)c2c(cc(Cl)c(O)c2Cl)C2(OC(=O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc32)c2cc(Cl)c(O)c(Cl)c21
InChIInChI=1S/C28H17Cl4NO8/c1-27(2)19-13(8-15(29)23(36)21(19)31)28(14-9-16(30)24(37)22(32)20(14)27)12-7-10(3-4-11(12)26(39)40-28)25(38)41-33-17(34)5-6-18(33)35/h3-4,7-9,36-37H,5-6H2,1-2H3
InChIKeyOVMVRGWSRGLTOL-UHFFFAOYSA-N
MW637.26 g/mol
LogP6.03
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate (PubChem CID 138492619) has the molecular formula C28H17Cl4NO8 and a molecular weight of 637.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
PubChem CID138492619
Molecular FormulaC28H17Cl4NO8
Molecular Weight637.26 g/mol
Exact Mass634.97
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
SMILESCC1(C)c2c(cc(Cl)c(O)c2Cl)C2(OC(=O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc32)c2cc(Cl)c(O)c(Cl)c21
InChIInChI=1S/C28H17Cl4NO8/c1-27(2)19-13(8-15(29)23(36)21(19)31)28(14-9-16(30)24(37)22(32)20(14)27)12-7-10(3-4-11(12)26(39)40-28)25(38)41-33-17(34)5-6-18(33)35/h3-4,7-9,36-37H,5-6H2,1-2H3
InChIKeyOVMVRGWSRGLTOL-UHFFFAOYSA-N
XLogP6.03
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.26
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate 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 (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate (CID 138492619) is (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate is CC1(C)c2c(cc(Cl)c(O)c2Cl)C2(OC(=O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc32)c2cc(Cl)c(O)c(Cl)c21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
The InChIKey is OVMVRGWSRGLTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl4NO8/c1-27(2)19-13(8-15(29)23(36)21(19)31)28(14-9-16(30)24(37)22(32)20(14)27)12-7-10(3-4-11(12)26(39)40-28)25(38)41-33-17(34)5-6-18(33)35/h3-4,7-9,36-37H,5-6H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate has a molecular weight of 637.26 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate is sourced from PubChem (CID 138492619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).