[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate

C22H17BrO4 — CID 512947

IUPAC[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate
SMILESCC(C)=CCC1=C(OC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17BrO4/c1-13(2)7-12-18-19(24)16-5-3-4-6-17(16)20(25)21(18)27-22(26)14-8-10-15(23)11-9-14/h3-11H,12H2,1-2H3
InChIKeyPQVAIQBWCDDXFP-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.30
Rot. Bonds4

About [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate

[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate (PubChem CID 512947) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate
PubChem CID512947
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Name[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate
SMILESCC(C)=CCC1=C(OC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17BrO4/c1-13(2)7-12-18-19(24)16-5-3-4-6-17(16)20(25)21(18)27-22(26)14-8-10-15(23)11-9-14/h3-11H,12H2,1-2H3
InChIKeyPQVAIQBWCDDXFP-UHFFFAOYSA-N
XLogP5.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate?
The IUPAC name of [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate (CID 512947) is [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate.
What is the SMILES notation for [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate?
The canonical SMILES for [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate is CC(C)=CCC1=C(OC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate?
The InChIKey is PQVAIQBWCDDXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c1-13(2)7-12-18-19(24)16-5-3-4-6-17(16)20(25)21(18)27-22(26)14-8-10-15(23)11-9-14/h3-11H,12H2,1-2H3.
What are the key properties of [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate?
[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate has a molecular weight of 425.28 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-bromobenzoate is sourced from PubChem (CID 512947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).