3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H31BrN2O4 — CID 73257655

IUPAC3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCN(CCO)CC3)CCC12
InChIInChI=1S/C23H31BrN2O4/c24-18-3-1-17(2-4-18)21-16-30-22-15-19(5-6-20(22)23(21)28)29-14-12-26-9-7-25(8-10-26)11-13-27/h1-4,16,19-20,22,27H,5-15H2
InChIKeyNULYRICVDCCAHH-UHFFFAOYSA-N
MW479.42 g/mol
LogP2.55
Rot. Bonds7

About 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73257655) has the molecular formula C23H31BrN2O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73257655
Molecular FormulaC23H31BrN2O4
Molecular Weight479.42 g/mol
Exact Mass478.15
IUPAC Name3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCN(CCO)CC3)CCC12
InChIInChI=1S/C23H31BrN2O4/c24-18-3-1-17(2-4-18)21-16-30-22-15-19(5-6-20(22)23(21)28)29-14-12-26-9-7-25(8-10-26)11-13-27/h1-4,16,19-20,22,27H,5-15H2
InChIKeyNULYRICVDCCAHH-UHFFFAOYSA-N
XLogP2.55
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one 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 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73257655) is 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCN(CCO)CC3)CCC12.
What is the InChIKey of 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is NULYRICVDCCAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O4/c24-18-3-1-17(2-4-18)21-16-30-22-15-19(5-6-20(22)23(21)28)29-14-12-26-9-7-25(8-10-26)11-13-27/h1-4,16,19-20,22,27H,5-15H2.
What are the key properties of 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 479.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73257655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).