[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate

C11H10O4 — CID 122683290

IUPAC[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2OCO2)cc1
InChIInChI=1S/C11H10O4/c1-2-10(12)15-9-5-3-8(4-6-9)11-13-7-14-11/h2-6,11H,1,7H2
InChIKeyYFRRZLGHOBQEQL-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.78
Rot. Bonds3

About [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate

[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate (PubChem CID 122683290) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate
PubChem CID122683290
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2OCO2)cc1
InChIInChI=1S/C11H10O4/c1-2-10(12)15-9-5-3-8(4-6-9)11-13-7-14-11/h2-6,11H,1,7H2
InChIKeyYFRRZLGHOBQEQL-UHFFFAOYSA-N
XLogP1.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxirane;phenyl prop-2-enoate
CID 87443709
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
[4-[[3,5-bis[bis(4-prop-2-enoyloxyphenyl)stibanyl]phenyl]-(4-prop-2-enoyloxyphenyl)stibanyl]phenyl] prop-2-enoate
CID 172799970
5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
4-(1,3-dioxetan-2-yl)phenol
CID 57167752
[4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate
CID 22089956
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819
(4-prop-2-enoyloxyphenyl)phosphonic acid
CID 69294557

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate (CID 122683290) is [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C2OCO2)cc1.
What is the InChIKey of [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate?
The InChIKey is YFRRZLGHOBQEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-10(12)15-9-5-3-8(4-6-9)11-13-7-14-11/h2-6,11H,1,7H2.
What are the key properties of [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate?
[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate has a molecular weight of 206.20 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 122683290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).