3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

C14H10BrClO3 — CID 73346074

IUPAC3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
SMILESO=C1C=CC2(C=C1Cl)OCC(c1ccc(Br)cc1)O2
InChIInChI=1S/C14H10BrClO3/c15-10-3-1-9(2-4-10)13-8-18-14(19-13)6-5-12(17)11(16)7-14/h1-7,13H,8H2
InChIKeyPVIYZFTVSXTWBB-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.49
Rot. Bonds1

About 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 73346074) has the molecular formula C14H10BrClO3 and a molecular weight of 341.59 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID73346074
Molecular FormulaC14H10BrClO3
Molecular Weight341.59 g/mol
Exact Mass339.95
IUPAC Name3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
SMILESO=C1C=CC2(C=C1Cl)OCC(c1ccc(Br)cc1)O2
InChIInChI=1S/C14H10BrClO3/c15-10-3-1-9(2-4-10)13-8-18-14(19-13)6-5-12(17)11(16)7-14/h1-7,13H,8H2
InChIKeyPVIYZFTVSXTWBB-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (CID 73346074) is 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is O=C1C=CC2(C=C1Cl)OCC(c1ccc(Br)cc1)O2.
What is the InChIKey of 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is PVIYZFTVSXTWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO3/c15-10-3-1-9(2-4-10)13-8-18-14(19-13)6-5-12(17)11(16)7-14/h1-7,13H,8H2.
What are the key properties of 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 341.59 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 73346074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).