2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid

C16H12O5 — CID 70362962

IUPAC2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1cccc2c1Oc1ccccc1O2
InChIInChI=1S/C16H12O5/c1-19-9-11(16(17)18)10-5-4-8-14-15(10)21-13-7-3-2-6-12(13)20-14/h2-9H,1H3,(H,17,18)
InChIKeyJEHAZDNQKVUOCM-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.66
Rot. Bonds3

About 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid

2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid (PubChem CID 70362962) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid
PubChem CID70362962
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1cccc2c1Oc1ccccc1O2
InChIInChI=1S/C16H12O5/c1-19-9-11(16(17)18)10-5-4-8-14-15(10)21-13-7-3-2-6-12(13)20-14/h2-9H,1H3,(H,17,18)
InChIKeyJEHAZDNQKVUOCM-UHFFFAOYSA-N
XLogP3.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid (CID 70362962) is 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1cccc2c1Oc1ccccc1O2.
What is the InChIKey of 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid?
The InChIKey is JEHAZDNQKVUOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-19-9-11(16(17)18)10-5-4-8-14-15(10)21-13-7-3-2-6-12(13)20-14/h2-9H,1H3,(H,17,18).
What are the key properties of 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid?
2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid has a molecular weight of 284.27 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 70362962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).