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

C26H34N2O6 — CID 155569671

IUPAC6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
SMILESCCOc1ccccc1N1CCN(CC(O)COc2cc3c(cc2OC)COC(C)C3=O)CC1
InChIInChI=1S/C26H34N2O6/c1-4-32-23-8-6-5-7-22(23)28-11-9-27(10-12-28)15-20(29)17-34-25-14-21-19(13-24(25)31-3)16-33-18(2)26(21)30/h5-8,13-14,18,20,29H,4,9-12,15-17H2,1-3H3
InChIKeySWOUTBBDHGUMQN-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.76
Rot. Bonds9

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

6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one (PubChem CID 155569671) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one.

Molecular Properties

Compound Name6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
PubChem CID155569671
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
SMILESCCOc1ccccc1N1CCN(CC(O)COc2cc3c(cc2OC)COC(C)C3=O)CC1
InChIInChI=1S/C26H34N2O6/c1-4-32-23-8-6-5-7-22(23)28-11-9-27(10-12-28)15-20(29)17-34-25-14-21-19(13-24(25)31-3)16-33-18(2)26(21)30/h5-8,13-14,18,20,29H,4,9-12,15-17H2,1-3H3
InChIKeySWOUTBBDHGUMQN-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 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
The IUPAC name of 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one (CID 155569671) is 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one.
What is the SMILES notation for 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
The canonical SMILES for 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one is CCOc1ccccc1N1CCN(CC(O)COc2cc3c(cc2OC)COC(C)C3=O)CC1.
What is the InChIKey of 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
The InChIKey is SWOUTBBDHGUMQN-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)17-34-25-14-21-19(13-24(25)31-3)16-33-18(2)26(21)30/h5-8,13-14,18,20,29H,4,9-12,15-17H2,1-3H3.
What are the key properties of 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-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 6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one is sourced from PubChem (CID 155569671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).