3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H20BrFO3 — CID 78256760

IUPAC3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCc3ccc(F)cc3)CCC12
InChIInChI=1S/C22H20BrFO3/c23-16-5-3-15(4-6-16)20-13-27-21-11-18(9-10-19(21)22(20)25)26-12-14-1-7-17(24)8-2-14/h1-8,13,18-19,21H,9-12H2
InChIKeyONHIFGALXRMTSG-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.28
Rot. Bonds4

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

3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78256760) has the molecular formula C22H20BrFO3 and a molecular weight of 431.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78256760
Molecular FormulaC22H20BrFO3
Molecular Weight431.30 g/mol
Exact Mass430.06
IUPAC Name3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCc3ccc(F)cc3)CCC12
InChIInChI=1S/C22H20BrFO3/c23-16-5-3-15(4-6-16)20-13-27-21-11-18(9-10-19(21)22(20)25)26-12-14-1-7-17(24)8-2-14/h1-8,13,18-19,21H,9-12H2
InChIKeyONHIFGALXRMTSG-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78256760) is 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(Br)cc2)=COC2CC(OCc3ccc(F)cc3)CCC12.
What is the InChIKey of 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is ONHIFGALXRMTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFO3/c23-16-5-3-15(4-6-16)20-13-27-21-11-18(9-10-19(21)22(20)25)26-12-14-1-7-17(24)8-2-14/h1-8,13,18-19,21H,9-12H2.
What are the key properties of 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 431.30 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78256760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).