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

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 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).