7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C17H19BrO3 — CID 73401456

IUPAC7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCBr)CCC12
InChIInChI=1S/C17H19BrO3/c18-8-9-20-13-6-7-14-16(10-13)21-11-15(17(14)19)12-4-2-1-3-5-12/h1-5,11,13-14,16H,6-10H2
InChIKeyMFGWUXKFNCYFTN-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.58
Rot. Bonds4

About 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73401456) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73401456
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCBr)CCC12
InChIInChI=1S/C17H19BrO3/c18-8-9-20-13-6-7-14-16(10-13)21-11-15(17(14)19)12-4-2-1-3-5-12/h1-5,11,13-14,16H,6-10H2
InChIKeyMFGWUXKFNCYFTN-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-Hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 85370530
[6-Ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
CID 74157460
3-(2-Fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 74667307
3-(4-Fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78206139
3-(2-Fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78389717
5,7-Dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 72628810
7-Hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 72729027
7-Hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde
CID 73262674
7-(2-Bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401649
3-Phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73746091
7-Hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 74047266
(4-Oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-methoxyacetate
CID 74098009

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73401456) is 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2CC(OCCBr)CCC12.
What is the InChIKey of 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is MFGWUXKFNCYFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c18-8-9-20-13-6-7-14-16(10-13)21-11-15(17(14)19)12-4-2-1-3-5-12/h1-5,11,13-14,16H,6-10H2.
What are the key properties of 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 351.24 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73401456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).