6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one

C20H19BrO3 — CID 58424216

IUPAC6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one
SMILESCOc1cccc2c1CCCC1(CC(=O)c3cc(Br)ccc3O1)C2
InChIInChI=1S/C20H19BrO3/c1-23-18-6-2-4-13-11-20(9-3-5-15(13)18)12-17(22)16-10-14(21)7-8-19(16)24-20/h2,4,6-8,10H,3,5,9,11-12H2,1H3
InChIKeyXRHGIHWXCQFSFD-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.74
Rot. Bonds1

About 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one

6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one (PubChem CID 58424216) has the molecular formula C20H19BrO3 and a molecular weight of 387.27 g/mol. Its IUPAC name is 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one.

Molecular Properties

Compound Name6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one
PubChem CID58424216
Molecular FormulaC20H19BrO3
Molecular Weight387.27 g/mol
Exact Mass386.05
IUPAC Name6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one
SMILESCOc1cccc2c1CCCC1(CC(=O)c3cc(Br)ccc3O1)C2
InChIInChI=1S/C20H19BrO3/c1-23-18-6-2-4-13-11-20(9-3-5-15(13)18)12-17(22)16-10-14(21)7-8-19(16)24-20/h2,4,6-8,10H,3,5,9,11-12H2,1H3
InChIKeyXRHGIHWXCQFSFD-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
The IUPAC name of 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one (CID 58424216) is 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one.
What is the SMILES notation for 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
The canonical SMILES for 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one is COc1cccc2c1CCCC1(CC(=O)c3cc(Br)ccc3O1)C2.
What is the InChIKey of 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
The InChIKey is XRHGIHWXCQFSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO3/c1-23-18-6-2-4-13-11-20(9-3-5-15(13)18)12-17(22)16-10-14(21)7-8-19(16)24-20/h2,4,6-8,10H,3,5,9,11-12H2,1H3.
What are the key properties of 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one?
6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one has a molecular weight of 387.27 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one is sourced from PubChem (CID 58424216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).