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

C25H25ClN2O7 — CID 125429961

IUPAC5-[[(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(N(C)C)c(C(=O)O)c3)C[C@H]1C)C2=O
InChIInChI=1S/C25H25ClN2O7/c1-12-8-14(27-13-6-7-16(28(2)3)15(9-13)24(31)32)10-19(29)25(12)23(30)20-17(33-4)11-18(34-5)21(26)22(20)35-25/h6-7,9-12,27H,8H2,1-5H3,(H,31,32)/t12-,25+/m1/s1
InChIKeyUFQXNWYGLOLCOC-YDBLSZJJSA-N
MW500.94 g/mol
LogP4.04
Rot. Bonds6

About 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

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 (PubChem CID 125429961) has the molecular formula C25H25ClN2O7 and a molecular weight of 500.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID125429961
Molecular FormulaC25H25ClN2O7
Molecular Weight500.94 g/mol
Exact Mass500.14
IUPAC Name5-[[(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(N(C)C)c(C(=O)O)c3)C[C@H]1C)C2=O
InChIInChI=1S/C25H25ClN2O7/c1-12-8-14(27-13-6-7-16(28(2)3)15(9-13)24(31)32)10-19(29)25(12)23(30)20-17(33-4)11-18(34-5)21(26)22(20)35-25/h6-7,9-12,27H,8H2,1-5H3,(H,31,32)/t12-,25+/m1/s1
InChIKeyUFQXNWYGLOLCOC-YDBLSZJJSA-N
XLogP4.04
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(N(C)C)c(C(=O)O)c3)C[C@H]1C)C2=O.
What is the InChIKey of 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?
The InChIKey is UFQXNWYGLOLCOC-YDBLSZJJSA-N. The full InChI is InChI=1S/C25H25ClN2O7/c1-12-8-14(27-13-6-7-16(28(2)3)15(9-13)24(31)32)10-19(29)25(12)23(30)20-17(33-4)11-18(34-5)21(26)22(20)35-25/h6-7,9-12,27H,8H2,1-5H3,(H,31,32)/t12-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.94 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125429961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).