7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one

C26H34N2O6 — CID 147335193

IUPAC7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
SMILESCCOc1ccccc1N1CCN(CC(O)COc2cc3c(cc2OC)C(=O)C(C)OC3)CC1
InChIInChI=1S/C26H34N2O6/c1-4-32-23-8-6-5-7-22(23)28-11-9-27(10-12-28)15-20(29)17-34-25-13-19-16-33-18(2)26(30)21(19)14-24(25)31-3/h5-8,13-14,18,20,29H,4,9-12,15-17H2,1-3H3
InChIKeyDCKSIZXXDVJSDL-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.76
Rot. Bonds9

About 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one

7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one (PubChem CID 147335193) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one.

Molecular Properties

Compound Name7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
PubChem CID147335193
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
SMILESCCOc1ccccc1N1CCN(CC(O)COc2cc3c(cc2OC)C(=O)C(C)OC3)CC1
InChIInChI=1S/C26H34N2O6/c1-4-32-23-8-6-5-7-22(23)28-11-9-27(10-12-28)15-20(29)17-34-25-13-19-16-33-18(2)26(30)21(19)14-24(25)31-3/h5-8,13-14,18,20,29H,4,9-12,15-17H2,1-3H3
InChIKeyDCKSIZXXDVJSDL-UHFFFAOYSA-N
XLogP2.76
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
The IUPAC name of 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one (CID 147335193) is 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one.
What is the SMILES notation for 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
The canonical SMILES for 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one is CCOc1ccccc1N1CCN(CC(O)COc2cc3c(cc2OC)C(=O)C(C)OC3)CC1.
What is the InChIKey of 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
The InChIKey is DCKSIZXXDVJSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-4-32-23-8-6-5-7-22(23)28-11-9-27(10-12-28)15-20(29)17-34-25-13-19-16-33-18(2)26(30)21(19)14-24(25)31-3/h5-8,13-14,18,20,29H,4,9-12,15-17H2,1-3H3.
What are the key properties of 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one has a molecular weight of 470.57 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one is sourced from PubChem (CID 147335193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).