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

C23H31BrN2O3 — CID 73401656

IUPAC3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCN1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1
InChIInChI=1S/C23H31BrN2O3/c1-2-25-9-11-26(12-10-25)13-14-28-19-7-8-20-22(15-19)29-16-21(23(20)27)17-3-5-18(24)6-4-17/h3-6,16,19-20,22H,2,7-15H2,1H3
InChIKeyAUDSKKIBMMMDMX-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.58
Rot. Bonds6

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

3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73401656) has the molecular formula C23H31BrN2O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73401656
Molecular FormulaC23H31BrN2O3
Molecular Weight463.42 g/mol
Exact Mass462.15
IUPAC Name3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCN1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1
InChIInChI=1S/C23H31BrN2O3/c1-2-25-9-11-26(12-10-25)13-14-28-19-7-8-20-22(15-19)29-16-21(23(20)27)17-3-5-18(24)6-4-17/h3-6,16,19-20,22H,2,7-15H2,1H3
InChIKeyAUDSKKIBMMMDMX-UHFFFAOYSA-N
XLogP3.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73401656) is 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCN1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1.
What is the InChIKey of 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is AUDSKKIBMMMDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O3/c1-2-25-9-11-26(12-10-25)13-14-28-19-7-8-20-22(15-19)29-16-21(23(20)27)17-3-5-18(24)6-4-17/h3-6,16,19-20,22H,2,7-15H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 463.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73401656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).