benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate

C24H23BrO5 — CID 78253602

IUPACbenzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESO=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)OCc1ccccc1
InChIInChI=1S/C24H23BrO5/c25-18-8-6-17(7-9-18)21-14-29-22-12-19(10-11-20(22)24(21)27)28-15-23(26)30-13-16-4-2-1-3-5-16/h1-9,14,19-20,22H,10-13,15H2
InChIKeySXDIAAYKTJYINT-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.69
Rot. Bonds6

About benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate

benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78253602) has the molecular formula C24H23BrO5 and a molecular weight of 471.35 g/mol. Its IUPAC name is benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78253602
Molecular FormulaC24H23BrO5
Molecular Weight471.35 g/mol
Exact Mass470.07
IUPAC Namebenzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESO=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)OCc1ccccc1
InChIInChI=1S/C24H23BrO5/c25-18-8-6-17(7-9-18)21-14-29-22-12-19(10-11-20(22)24(21)27)28-15-23(26)30-13-16-4-2-1-3-5-16/h1-9,14,19-20,22H,10-13,15H2
InChIKeySXDIAAYKTJYINT-UHFFFAOYSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78253602) is benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is O=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The InChIKey is SXDIAAYKTJYINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrO5/c25-18-8-6-17(7-9-18)21-14-29-22-12-19(10-11-20(22)24(21)27)28-15-23(26)30-13-16-4-2-1-3-5-16/h1-9,14,19-20,22H,10-13,15H2.
What are the key properties of benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 471.35 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is sourced from PubChem (CID 78253602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).