2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide

C23H20Cl2N2O6 — CID 163036289

IUPAC2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc(C(N)=O)c(Cl)c3)CC1C)C2=O
InChIInChI=1S/C23H20Cl2N2O6/c1-10-6-12(27-11-4-5-13(22(26)30)14(24)7-11)8-17(28)23(10)21(29)18-15(31-2)9-16(32-3)19(25)20(18)33-23/h4-5,7-10,27H,6H2,1-3H3,(H2,26,30)
InChIKeyBMNGYBZVQAXUTK-UHFFFAOYSA-N
MW491.33 g/mol
LogP4.03
Rot. Bonds5

About 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide

2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide (PubChem CID 163036289) has the molecular formula C23H20Cl2N2O6 and a molecular weight of 491.33 g/mol. Its IUPAC name is 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide
PubChem CID163036289
Molecular FormulaC23H20Cl2N2O6
Molecular Weight491.33 g/mol
Exact Mass490.07
IUPAC Name2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc(C(N)=O)c(Cl)c3)CC1C)C2=O
InChIInChI=1S/C23H20Cl2N2O6/c1-10-6-12(27-11-4-5-13(22(26)30)14(24)7-11)8-17(28)23(10)21(29)18-15(31-2)9-16(32-3)19(25)20(18)33-23/h4-5,7-10,27H,6H2,1-3H3,(H2,26,30)
InChIKeyBMNGYBZVQAXUTK-UHFFFAOYSA-N
XLogP4.03
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide 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

(2S,5'R)-3'-(3-acetyl-4-hydroxyanilino)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429632
N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
CID 163092680
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-(dimethylamino)benzoic acid
CID 125429961
5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide
CID 163093195
7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163021298
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide
CID 163125030
2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid
CID 163081168
7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093153
7-chloro-3'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyanilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163054639
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide
CID 127253356
7-chloro-3'-[2-(difluoromethoxy)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 162879916
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[3-(1H-1,2,4-triazol-5-yl)anilino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429837

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide?
The IUPAC name of 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide (CID 163036289) is 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide.
What is the SMILES notation for 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide?
The canonical SMILES for 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc(C(N)=O)c(Cl)c3)CC1C)C2=O.
What is the InChIKey of 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide?
The InChIKey is BMNGYBZVQAXUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6/c1-10-6-12(27-11-4-5-13(22(26)30)14(24)7-11)8-17(28)23(10)21(29)18-15(31-2)9-16(32-3)19(25)20(18)33-23/h4-5,7-10,27H,6H2,1-3H3,(H2,26,30).
What are the key properties of 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide?
2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide has a molecular weight of 491.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide is sourced from PubChem (CID 163036289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).