2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione

C26H22BrClO6 — CID 145336592

IUPAC2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione
SMILESCC(C)OC1=C(Br)C(=O)c2ccccc2C1=O.CC(C)OC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11BrO3.C13H11ClO3/c2*1-7(2)17-13-10(14)11(15)8-5-3-4-6-9(8)12(13)16/h2*3-7H,1-2H3
InChIKeyBGHZPINCHMPDOR-UHFFFAOYSA-N
MW545.81 g/mol
LogP6.04
Rot. Bonds4

About 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione

2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione (PubChem CID 145336592) has the molecular formula C26H22BrClO6 and a molecular weight of 545.81 g/mol. Its IUPAC name is 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione
PubChem CID145336592
Molecular FormulaC26H22BrClO6
Molecular Weight545.81 g/mol
Exact Mass544.03
IUPAC Name2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione
SMILESCC(C)OC1=C(Br)C(=O)c2ccccc2C1=O.CC(C)OC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11BrO3.C13H11ClO3/c2*1-7(2)17-13-10(14)11(15)8-5-3-4-6-9(8)12(13)16/h2*3-7H,1-2H3
InChIKeyBGHZPINCHMPDOR-UHFFFAOYSA-N
XLogP6.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione (CID 145336592) is 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione is CC(C)OC1=C(Br)C(=O)c2ccccc2C1=O.CC(C)OC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione?
The InChIKey is BGHZPINCHMPDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3.C13H11ClO3/c2*1-7(2)17-13-10(14)11(15)8-5-3-4-6-9(8)12(13)16/h2*3-7H,1-2H3.
What are the key properties of 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione?
2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione has a molecular weight of 545.81 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-propan-2-yloxynaphthalene-1,4-dione;2-chloro-3-propan-2-yloxynaphthalene-1,4-dione is sourced from PubChem (CID 145336592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).