3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one

C27H25BrN2O5 — CID 95399499

IUPAC3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(N2CCN(Cc3c(O)ccc4c(=O)c(Oc5ccccc5Br)coc34)CC2)cc1
InChIInChI=1S/C27H25BrN2O5/c1-33-19-8-6-18(7-9-19)30-14-12-29(13-15-30)16-21-23(31)11-10-20-26(32)25(17-34-27(20)21)35-24-5-3-2-4-22(24)28/h2-11,17,31H,12-16H2,1H3
InChIKeyFUGCINJEPISROK-UHFFFAOYSA-N
MW537.41 g/mol
LogP5.38
Rot. Bonds6

About 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one

3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 95399499) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID95399499
Molecular FormulaC27H25BrN2O5
Molecular Weight537.41 g/mol
Exact Mass536.09
IUPAC Name3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(N2CCN(Cc3c(O)ccc4c(=O)c(Oc5ccccc5Br)coc34)CC2)cc1
InChIInChI=1S/C27H25BrN2O5/c1-33-19-8-6-18(7-9-19)30-14-12-29(13-15-30)16-21-23(31)11-10-20-26(32)25(17-34-27(20)21)35-24-5-3-2-4-22(24)28/h2-11,17,31H,12-16H2,1H3
InChIKeyFUGCINJEPISROK-UHFFFAOYSA-N
XLogP5.38
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 95399494
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one
CID 95399429
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 6571910
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
7-methoxy-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2672032
8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 1383524

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one (CID 95399499) is 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one is COc1ccc(N2CCN(Cc3c(O)ccc4c(=O)c(Oc5ccccc5Br)coc34)CC2)cc1.
What is the InChIKey of 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is FUGCINJEPISROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-33-19-8-6-18(7-9-19)30-14-12-29(13-15-30)16-21-23(31)11-10-20-26(32)25(17-34-27(20)21)35-24-5-3-2-4-22(24)28/h2-11,17,31H,12-16H2,1H3.
What are the key properties of 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one?
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 537.41 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 95399499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).