3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C18H21BrO3 — CID 78212726

IUPAC3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccc(Br)cc3)=COC2CC1OC
InChIInChI=1S/C18H21BrO3/c1-3-11-8-14-17(9-16(11)21-2)22-10-15(18(14)20)12-4-6-13(19)7-5-12/h4-7,10-11,14,16-17H,3,8-9H2,1-2H3
InChIKeyCPIJZIFDXCMJNV-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.21
Rot. Bonds3

About 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78212726) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78212726
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccc(Br)cc3)=COC2CC1OC
InChIInChI=1S/C18H21BrO3/c1-3-11-8-14-17(9-16(11)21-2)22-10-15(18(14)20)12-4-6-13(19)7-5-12/h4-7,10-11,14,16-17H,3,8-9H2,1-2H3
InChIKeyCPIJZIFDXCMJNV-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78212726) is 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCC1CC2C(=O)C(c3ccc(Br)cc3)=COC2CC1OC.
What is the InChIKey of 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is CPIJZIFDXCMJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-3-11-8-14-17(9-16(11)21-2)22-10-15(18(14)20)12-4-6-13(19)7-5-12/h4-7,10-11,14,16-17H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 365.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78212726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).