6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one

C17H12Br2O4 — CID 118124198

IUPAC6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one
SMILESCOc1c(Br)cc2c(c1Br)OCCC21OC(=O)c2ccccc21
InChIInChI=1S/C17H12Br2O4/c1-21-15-12(18)8-11-14(13(15)19)22-7-6-17(11)10-5-3-2-4-9(10)16(20)23-17/h2-5,8H,6-7H2,1H3
InChIKeyZUWMSMQAJZYRJZ-UHFFFAOYSA-N
MW440.09 g/mol
LogP4.42
Rot. Bonds1

About 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one

6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one (PubChem CID 118124198) has the molecular formula C17H12Br2O4 and a molecular weight of 440.09 g/mol. Its IUPAC name is 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one.

Molecular Properties

Compound Name6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one
PubChem CID118124198
Molecular FormulaC17H12Br2O4
Molecular Weight440.09 g/mol
Exact Mass437.91
IUPAC Name6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one
SMILESCOc1c(Br)cc2c(c1Br)OCCC21OC(=O)c2ccccc21
InChIInChI=1S/C17H12Br2O4/c1-21-15-12(18)8-11-14(13(15)19)22-7-6-17(11)10-5-3-2-4-9(10)16(20)23-17/h2-5,8H,6-7H2,1H3
InChIKeyZUWMSMQAJZYRJZ-UHFFFAOYSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one?
The IUPAC name of 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one (CID 118124198) is 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one.
What is the SMILES notation for 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one?
The canonical SMILES for 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one is COc1c(Br)cc2c(c1Br)OCCC21OC(=O)c2ccccc21.
What is the InChIKey of 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one?
The InChIKey is ZUWMSMQAJZYRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O4/c1-21-15-12(18)8-11-14(13(15)19)22-7-6-17(11)10-5-3-2-4-9(10)16(20)23-17/h2-5,8H,6-7H2,1H3.
What are the key properties of 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one?
6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one has a molecular weight of 440.09 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-7-methoxyspiro[2,3-dihydrochromene-4,3'-2-benzofuran]-1'-one is sourced from PubChem (CID 118124198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).