[(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate

C17H15ClN2O7 — CID 137467403

IUPAC[(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
SMILESCOc1cc(C(=O)O/N=C(/C)N)c(Cl)c2c1C(=O)[C@@]1(CCC(=O)C=C1O)O2
InChIInChI=1S/C17H15ClN2O7/c1-7(19)20-27-16(24)9-6-10(25-2)12-14(13(9)18)26-17(15(12)23)4-3-8(21)5-11(17)22/h5-6,22H,3-4H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyNTYWKRWZOFUOEB-KRWDZBQOSA-N
MW394.77 g/mol
LogP1.92
Rot. Bonds3

About [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate

[(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate (PubChem CID 137467403) has the molecular formula C17H15ClN2O7 and a molecular weight of 394.77 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
PubChem CID137467403
Molecular FormulaC17H15ClN2O7
Molecular Weight394.77 g/mol
Exact Mass394.06
IUPAC Name[(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
SMILESCOc1cc(C(=O)O/N=C(/C)N)c(Cl)c2c1C(=O)[C@@]1(CCC(=O)C=C1O)O2
InChIInChI=1S/C17H15ClN2O7/c1-7(19)20-27-16(24)9-6-10(25-2)12-14(13(9)18)26-17(15(12)23)4-3-8(21)5-11(17)22/h5-6,22H,3-4H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyNTYWKRWZOFUOEB-KRWDZBQOSA-N
XLogP1.92
TPSA137.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate with MolForge

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Related Compounds

[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
CID 142550517
7-chloro-3'-hydroxy-6-methoxy-4-[2-(oxan-2-yloxy)ethoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 137467491
(2S)-7-chloro-1'-hydroxy-4-[2-(oxan-2-yloxy)ethoxy]-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbaldehyde
CID 137467487
[(Z)-1-aminoethylideneamino] 2-chloro-3-hydroxy-4-[(1R,4E,8R)-4-methoxy-8-methyl-6-oxocyclooct-4-ene-1-carbonyl]-5-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 174137346
(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide
CID 142550521
(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
(2R,5'R)-7-chloro-5'-ethyl-4,6-dimethoxy-3'-methylsulfinylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 10810923
2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide
CID 163036289
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexa-2,4-diene]-1',3-dione
CID 23955821
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
CID 127243813
7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 629676

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
The IUPAC name of [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate (CID 137467403) is [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate is COc1cc(C(=O)O/N=C(/C)N)c(Cl)c2c1C(=O)[C@@]1(CCC(=O)C=C1O)O2.
What is the InChIKey of [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
The InChIKey is NTYWKRWZOFUOEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15ClN2O7/c1-7(19)20-27-16(24)9-6-10(25-2)12-14(13(9)18)26-17(15(12)23)4-3-8(21)5-11(17)22/h5-6,22H,3-4H2,1-2H3,(H2,19,20)/t17-/m0/s1.
What are the key properties of [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate?
[(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate has a molecular weight of 394.77 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] (2S)-7-chloro-1'-hydroxy-4-methoxy-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate is sourced from PubChem (CID 137467403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).