diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate

C16H18ClNO7 — CID 33245236

IUPACdiethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)OCC
InChIInChI=1S/C16H18ClNO7/c1-3-22-15(20)12(16(21)23-4-2)18-14(19)9-7-10(17)13-11(8-9)24-5-6-25-13/h7-8,12H,3-6H2,1-2H3,(H,18,19)
InChIKeyPQXIIEXMZSJGEE-UHFFFAOYSA-N
MW371.77 g/mol
LogP1.34
Rot. Bonds6

About diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate

diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate (PubChem CID 33245236) has the molecular formula C16H18ClNO7 and a molecular weight of 371.77 g/mol. Its IUPAC name is diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
PubChem CID33245236
Molecular FormulaC16H18ClNO7
Molecular Weight371.77 g/mol
Exact Mass371.08
IUPAC Namediethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)OCC
InChIInChI=1S/C16H18ClNO7/c1-3-22-15(20)12(16(21)23-4-2)18-14(19)9-7-10(17)13-11(8-9)24-5-6-25-13/h7-8,12H,3-6H2,1-2H3,(H,18,19)
InChIKeyPQXIIEXMZSJGEE-UHFFFAOYSA-N
XLogP1.34
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate 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

5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439472
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
CID 61244380
5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115703757
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate (CID 33245236) is diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate?
The InChIKey is PQXIIEXMZSJGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO7/c1-3-22-15(20)12(16(21)23-4-2)18-14(19)9-7-10(17)13-11(8-9)24-5-6-25-13/h7-8,12H,3-6H2,1-2H3,(H,18,19).
What are the key properties of diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate?
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate has a molecular weight of 371.77 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate is sourced from PubChem (CID 33245236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).