dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate

C14H14ClNO6 — CID 168566063

IUPACdimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2c(cc1Cl)OCCO2)C(=O)OC
InChIInChI=1S/C14H14ClNO6/c1-19-13(17)7-10(14(18)20-2)16-9-6-12-11(5-8(9)15)21-3-4-22-12/h5-7,16H,3-4H2,1-2H3/b10-7+
InChIKeyFGOGHXLNNGMQJB-JXMROGBWSA-N
MW327.72 g/mol
LogP1.75
Rot. Bonds4

About dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate

dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate (PubChem CID 168566063) has the molecular formula C14H14ClNO6 and a molecular weight of 327.72 g/mol. Its IUPAC name is dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
PubChem CID168566063
Molecular FormulaC14H14ClNO6
Molecular Weight327.72 g/mol
Exact Mass327.05
IUPAC Namedimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2c(cc1Cl)OCCO2)C(=O)OC
InChIInChI=1S/C14H14ClNO6/c1-19-13(17)7-10(14(18)20-2)16-9-6-12-11(5-8(9)15)21-3-4-22-12/h5-7,16H,3-4H2,1-2H3/b10-7+
InChIKeyFGOGHXLNNGMQJB-JXMROGBWSA-N
XLogP1.75
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate 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

dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
CID 168568994
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
CID 134045874
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
CID 168566085

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate (CID 168566063) is dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cc2c(cc1Cl)OCCO2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate?
The InChIKey is FGOGHXLNNGMQJB-JXMROGBWSA-N. The full InChI is InChI=1S/C14H14ClNO6/c1-19-13(17)7-10(14(18)20-2)16-9-6-12-11(5-8(9)15)21-3-4-22-12/h5-7,16H,3-4H2,1-2H3/b10-7+.
What are the key properties of dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate has a molecular weight of 327.72 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).