N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide

C19H21ClN2O6 — CID 134090297

IUPACN-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide
SMILESCOC1=C/C(=N/NC(C)=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C19H21ClN2O6/c1-9-6-11(22-21-10(2)23)7-14(27-5)19(9)18(24)15-12(25-3)8-13(26-4)16(20)17(15)28-19/h7-9H,6H2,1-5H3,(H,21,23)/b22-11+
InChIKeyFBVLJVOUYAIQHX-SSDVNMTOSA-N
MW408.84 g/mol
LogP2.73
Rot. Bonds4

About N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide

N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide (PubChem CID 134090297) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide
PubChem CID134090297
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC NameN-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide
SMILESCOC1=C/C(=N/NC(C)=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C19H21ClN2O6/c1-9-6-11(22-21-10(2)23)7-14(27-5)19(9)18(24)15-12(25-3)8-13(26-4)16(20)17(15)28-19/h7-9H,6H2,1-5H3,(H,21,23)/b22-11+
InChIKeyFBVLJVOUYAIQHX-SSDVNMTOSA-N
XLogP2.73
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide?
The IUPAC name of N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide (CID 134090297) is N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide.
What is the SMILES notation for N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide?
The canonical SMILES for N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide is COC1=C/C(=N/NC(C)=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide?
The InChIKey is FBVLJVOUYAIQHX-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-9-6-11(22-21-10(2)23)7-14(27-5)19(9)18(24)15-12(25-3)8-13(26-4)16(20)17(15)28-19/h7-9H,6H2,1-5H3,(H,21,23)/b22-11+.
What are the key properties of N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide?
N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide has a molecular weight of 408.84 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide is sourced from PubChem (CID 134090297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).