ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate

C15H17ClO5 — CID 70488407

IUPACethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate
SMILESCCOC=C(Cc1cc2c(cc1Cl)OCO2)C(=O)OCC
InChIInChI=1S/C15H17ClO5/c1-3-18-8-11(15(17)19-4-2)5-10-6-13-14(7-12(10)16)21-9-20-13/h6-8H,3-5,9H2,1-2H3
InChIKeyVZRYEYGYKUMLNZ-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.09
Rot. Bonds6

About ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate

ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate (PubChem CID 70488407) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate
PubChem CID70488407
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Nameethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate
SMILESCCOC=C(Cc1cc2c(cc1Cl)OCO2)C(=O)OCC
InChIInChI=1S/C15H17ClO5/c1-3-18-8-11(15(17)19-4-2)5-10-6-13-14(7-12(10)16)21-9-20-13/h6-8H,3-5,9H2,1-2H3
InChIKeyVZRYEYGYKUMLNZ-UHFFFAOYSA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate (CID 70488407) is ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate is CCOC=C(Cc1cc2c(cc1Cl)OCO2)C(=O)OCC.
What is the InChIKey of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate?
The InChIKey is VZRYEYGYKUMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-3-18-8-11(15(17)19-4-2)5-10-6-13-14(7-12(10)16)21-9-20-13/h6-8H,3-5,9H2,1-2H3.
What are the key properties of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate?
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate has a molecular weight of 312.75 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-ethoxyprop-2-enoate is sourced from PubChem (CID 70488407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).