methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate

C24H26N2O6 — CID 6067645

IUPACmethyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
SMILESCCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)coc23)CC1
InChIInChI=1S/C24H26N2O6/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-22(28)21(15-31-23(18)19)32-17-6-4-16(5-7-17)24(29)30-2/h4-9,15,27H,3,10-14H2,1-2H3
InChIKeySYDXQZYBZMFBLX-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate

methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate (PubChem CID 6067645) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
PubChem CID6067645
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
SMILESCCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)coc23)CC1
InChIInChI=1S/C24H26N2O6/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-22(28)21(15-31-23(18)19)32-17-6-4-16(5-7-17)24(29)30-2/h4-9,15,27H,3,10-14H2,1-2H3
InChIKeySYDXQZYBZMFBLX-UHFFFAOYSA-N
XLogP3.21
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate with MolForge

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Related Compounds

ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 95399494
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 7530357
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
CID 52995007
azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 2787711
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 6571910

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate (CID 6067645) is methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate is CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)coc23)CC1.
What is the InChIKey of methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is SYDXQZYBZMFBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-22(28)21(15-31-23(18)19)32-17-6-4-16(5-7-17)24(29)30-2/h4-9,15,27H,3,10-14H2,1-2H3.
What are the key properties of methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate?
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 438.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 6067645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).