6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one

C25H28BrNO5 — CID 50914391

IUPAC6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one
SMILESO=c1c(O)coc2ccc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)cc12
InChIInChI=1S/C25H28BrNO5/c26-21-3-1-19(15-24(21)31-12-11-28)13-18-6-9-27(10-7-18)8-5-17-2-4-23-20(14-17)25(30)22(29)16-32-23/h1-4,14-16,18,28-29H,5-13H2
InChIKeyWVVHFNIGEXZKAH-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.13
Rot. Bonds8

About 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one

6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one (PubChem CID 50914391) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one.

Molecular Properties

Compound Name6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one
PubChem CID50914391
Molecular FormulaC25H28BrNO5
Molecular Weight502.41 g/mol
Exact Mass501.12
IUPAC Name6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one
SMILESO=c1c(O)coc2ccc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)cc12
InChIInChI=1S/C25H28BrNO5/c26-21-3-1-19(15-24(21)31-12-11-28)13-18-6-9-27(10-7-18)8-5-17-2-4-23-20(14-17)25(30)22(29)16-32-23/h1-4,14-16,18,28-29H,5-13H2
InChIKeyWVVHFNIGEXZKAH-UHFFFAOYSA-N
XLogP4.13
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one?
The IUPAC name of 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one (CID 50914391) is 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one.
What is the SMILES notation for 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one?
The canonical SMILES for 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one is O=c1c(O)coc2ccc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)cc12.
What is the InChIKey of 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one?
The InChIKey is WVVHFNIGEXZKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO5/c26-21-3-1-19(15-24(21)31-12-11-28)13-18-6-9-27(10-7-18)8-5-17-2-4-23-20(14-17)25(30)22(29)16-32-23/h1-4,14-16,18,28-29H,5-13H2.
What are the key properties of 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one?
6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one has a molecular weight of 502.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxychromen-4-one is sourced from PubChem (CID 50914391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).