methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate

C17H14O5 — CID 54436525

IUPACmethyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1cccc2c1Oc1ccccc1O2
InChIInChI=1S/C17H14O5/c1-19-10-12(17(18)20-2)11-6-5-9-15-16(11)22-14-8-4-3-7-13(14)21-15/h3-10H,1-2H3
InChIKeyWLDBBOODMKMFOO-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.74
Rot. Bonds3

About methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate

methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate (PubChem CID 54436525) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
PubChem CID54436525
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namemethyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1cccc2c1Oc1ccccc1O2
InChIInChI=1S/C17H14O5/c1-19-10-12(17(18)20-2)11-6-5-9-15-16(11)22-14-8-4-3-7-13(14)21-15/h3-10H,1-2H3
InChIKeyWLDBBOODMKMFOO-UHFFFAOYSA-N
XLogP3.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.74
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 methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate (CID 54436525) is methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1cccc2c1Oc1ccccc1O2.
What is the InChIKey of methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate?
The InChIKey is WLDBBOODMKMFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-19-10-12(17(18)20-2)11-6-5-9-15-16(11)22-14-8-4-3-7-13(14)21-15/h3-10H,1-2H3.
What are the key properties of methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate?
methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate has a molecular weight of 298.29 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate is sourced from PubChem (CID 54436525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).