ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate

C15H17ClO5 — CID 117497749

IUPACethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc2c(c1C(C)C)OCCO2
InChIInChI=1S/C15H17ClO5/c1-4-19-15(18)13(17)12-9(16)7-10-14(11(12)8(2)3)21-6-5-20-10/h7-8H,4-6H2,1-3H3
InChIKeyANDQEJDPIJXVEK-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate

ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate (PubChem CID 117497749) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
PubChem CID117497749
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Nameethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)cc2c(c1C(C)C)OCCO2
InChIInChI=1S/C15H17ClO5/c1-4-19-15(18)13(17)12-9(16)7-10-14(11(12)8(2)3)21-6-5-20-10/h7-8H,4-6H2,1-3H3
InChIKeyANDQEJDPIJXVEK-UHFFFAOYSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate 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

1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117481047
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117383240
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate (CID 117497749) is ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c(Cl)cc2c(c1C(C)C)OCCO2.
What is the InChIKey of ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
The InChIKey is ANDQEJDPIJXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-4-19-15(18)13(17)12-9(16)7-10-14(11(12)8(2)3)21-6-5-20-10/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate has a molecular weight of 312.75 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate is sourced from PubChem (CID 117497749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).