5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H19NO7 — CID 168541013

IUPAC5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc3c(cc2C(=O)C2CC2)OCCO3)C(=O)O1
InChIInChI=1S/C19H19NO7/c1-19(2)26-17(22)12(18(23)27-19)9-20-13-8-15-14(24-5-6-25-15)7-11(13)16(21)10-3-4-10/h7-10,20H,3-6H2,1-2H3
InChIKeyFNLWIIHXXFGJAA-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.18
Rot. Bonds4

About 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168541013) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168541013
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc3c(cc2C(=O)C2CC2)OCCO3)C(=O)O1
InChIInChI=1S/C19H19NO7/c1-19(2)26-17(22)12(18(23)27-19)9-20-13-8-15-14(24-5-6-25-15)7-11(13)16(21)10-3-4-10/h7-10,20H,3-6H2,1-2H3
InChIKeyFNLWIIHXXFGJAA-UHFFFAOYSA-N
XLogP2.18
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione 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 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168541013) is 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc3c(cc2C(=O)C2CC2)OCCO3)C(=O)O1.
What is the InChIKey of 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FNLWIIHXXFGJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-19(2)26-17(22)12(18(23)27-19)9-20-13-8-15-14(24-5-6-25-15)7-11(13)16(21)10-3-4-10/h7-10,20H,3-6H2,1-2H3.
What are the key properties of 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 373.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168541013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).