3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one

C21H19BrO5 — CID 77194267

IUPAC3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OCC(O)CO)ccc2C(=O)c2c1oc1cc(Br)ccc21
InChIInChI=1S/C21H19BrO5/c1-21(2)16-8-13(26-10-12(24)9-23)4-6-14(16)19(25)18-15-5-3-11(22)7-17(15)27-20(18)21/h3-8,12,23-24H,9-10H2,1-2H3
InChIKeyPFQRFAWRZKNPKM-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.80
Rot. Bonds4

About 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one

3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one (PubChem CID 77194267) has the molecular formula C21H19BrO5 and a molecular weight of 431.28 g/mol. Its IUPAC name is 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
PubChem CID77194267
Molecular FormulaC21H19BrO5
Molecular Weight431.28 g/mol
Exact Mass430.04
IUPAC Name3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OCC(O)CO)ccc2C(=O)c2c1oc1cc(Br)ccc21
InChIInChI=1S/C21H19BrO5/c1-21(2)16-8-13(26-10-12(24)9-23)4-6-14(16)19(25)18-15-5-3-11(22)7-17(15)27-20(18)21/h3-8,12,23-24H,9-10H2,1-2H3
InChIKeyPFQRFAWRZKNPKM-UHFFFAOYSA-N
XLogP3.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one (CID 77194267) is 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one is CC1(C)c2cc(OCC(O)CO)ccc2C(=O)c2c1oc1cc(Br)ccc21.
What is the InChIKey of 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is PFQRFAWRZKNPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO5/c1-21(2)16-8-13(26-10-12(24)9-23)4-6-14(16)19(25)18-15-5-3-11(22)7-17(15)27-20(18)21/h3-8,12,23-24H,9-10H2,1-2H3.
What are the key properties of 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 431.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 77194267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).