7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol

C13H17BrO3 — CID 114714714

IUPAC7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
SMILESCCC1(COC)CC(O)c2ccc(Br)cc2O1
InChIInChI=1S/C13H17BrO3/c1-3-13(8-16-2)7-11(15)10-5-4-9(14)6-12(10)17-13/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyQCIJFZGJEGKAGU-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.06
Rot. Bonds3

About 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol

7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol (PubChem CID 114714714) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
PubChem CID114714714
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
SMILESCCC1(COC)CC(O)c2ccc(Br)cc2O1
InChIInChI=1S/C13H17BrO3/c1-3-13(8-16-2)7-11(15)10-5-4-9(14)6-12(10)17-13/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyQCIJFZGJEGKAGU-UHFFFAOYSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104949560
6-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
CID 114715563
(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949705
6-bromo-N,2-diethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-amine
CID 114713433
(4R)-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104950045
(4R)-7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949332
7-bromo-2'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714615
(4S)-7-bromo-2-(cyclobutylmethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104949635
(4S)-7-bromo-2'-methylspiro[3,4-dihydrochromene-2,4'-thiolane]-4-ol
CID 104949633
7-bromo-3'-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 114714735
(4S)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104951969
(4R)-2-ethyl-7-fluoro-2-(2-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104951740

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol?
The IUPAC name of 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol (CID 114714714) is 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol.
What is the SMILES notation for 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol?
The canonical SMILES for 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol is CCC1(COC)CC(O)c2ccc(Br)cc2O1.
What is the InChIKey of 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol?
The InChIKey is QCIJFZGJEGKAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-13(8-16-2)7-11(15)10-5-4-9(14)6-12(10)17-13/h4-6,11,15H,3,7-8H2,1-2H3.
What are the key properties of 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol?
7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol has a molecular weight of 301.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 114714714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).