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

C22H21BrO3 — CID 78255742

IUPAC7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCc3ccc(Br)cc3)CCC12
InChIInChI=1S/C22H21BrO3/c23-17-8-6-15(7-9-17)13-25-18-10-11-19-21(12-18)26-14-20(22(19)24)16-4-2-1-3-5-16/h1-9,14,18-19,21H,10-13H2
InChIKeyVQTBBUJXPQDTSG-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.14
Rot. Bonds4

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

7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78255742) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78255742
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCc3ccc(Br)cc3)CCC12
InChIInChI=1S/C22H21BrO3/c23-17-8-6-15(7-9-17)13-25-18-10-11-19-21(12-18)26-14-20(22(19)24)16-4-2-1-3-5-16/h1-9,14,18-19,21H,10-13H2
InChIKeyVQTBBUJXPQDTSG-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78255742) is 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2CC(OCc3ccc(Br)cc3)CCC12.
What is the InChIKey of 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is VQTBBUJXPQDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO3/c23-17-8-6-15(7-9-17)13-25-18-10-11-19-21(12-18)26-14-20(22(19)24)16-4-2-1-3-5-16/h1-9,14,18-19,21H,10-13H2.
What are the key properties of 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 413.31 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78255742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).