6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one

C16H19BrO3 — CID 114674156

IUPAC6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one
SMILESCCCC1CC2(CCO1)CC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C16H19BrO3/c1-2-3-12-9-16(6-7-19-12)10-14(18)13-8-11(17)4-5-15(13)20-16/h4-5,8,12H,2-3,6-7,9-10H2,1H3
InChIKeyLVRAYVAPROUPTR-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.13
Rot. Bonds2

About 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one

6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one (PubChem CID 114674156) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one.

Molecular Properties

Compound Name6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one
PubChem CID114674156
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one
SMILESCCCC1CC2(CCO1)CC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C16H19BrO3/c1-2-3-12-9-16(6-7-19-12)10-14(18)13-8-11(17)4-5-15(13)20-16/h4-5,8,12H,2-3,6-7,9-10H2,1H3
InChIKeyLVRAYVAPROUPTR-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3'-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 58424743
6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
CID 114674411
6-bromo-4'-propan-2-ylspiro[3H-chromene-2,1'-cycloheptane]-4-one
CID 114674282
6-fluoro-2'-propan-2-ylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114672109
7-bromospiro[3H-chromene-2,4'-oxane]-4-one
CID 59898676
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
(4S)-2'-propylspiro[3,4-dihydrochromene-2,4'-oxane]-4-ol
CID 104949919
6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
CID 143944320
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
7-bromo-4'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114673376
N-ethyl-2'-propylspiro[3,4-dihydrochromene-2,4'-oxane]-4-amine
CID 114712323

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one?
The IUPAC name of 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one (CID 114674156) is 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one.
What is the SMILES notation for 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one?
The canonical SMILES for 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one is CCCC1CC2(CCO1)CC(=O)c1cc(Br)ccc1O2.
What is the InChIKey of 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one?
The InChIKey is LVRAYVAPROUPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-2-3-12-9-16(6-7-19-12)10-14(18)13-8-11(17)4-5-15(13)20-16/h4-5,8,12H,2-3,6-7,9-10H2,1H3.
What are the key properties of 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one?
6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one has a molecular weight of 339.23 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one is sourced from PubChem (CID 114674156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).