2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol

C23H27N3O4 — CID 137228389

IUPAC2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol
SMILESCOc1ccc(-c2cnoc2-c2ccc(OCCN3CCN(C)CC3)cc2O)cc1
InChIInChI=1S/C23H27N3O4/c1-25-9-11-26(12-10-25)13-14-29-19-7-8-20(22(27)15-19)23-21(16-24-30-23)17-3-5-18(28-2)6-4-17/h3-8,15-16,27H,9-14H2,1-2H3
InChIKeyZKDOZTFYKHPBCO-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.35
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol

2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol (PubChem CID 137228389) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol
PubChem CID137228389
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol
SMILESCOc1ccc(-c2cnoc2-c2ccc(OCCN3CCN(C)CC3)cc2O)cc1
InChIInChI=1S/C23H27N3O4/c1-25-9-11-26(12-10-25)13-14-29-19-7-8-20(22(27)15-19)23-21(16-24-30-23)17-3-5-18(28-2)6-4-17/h3-8,15-16,27H,9-14H2,1-2H3
InChIKeyZKDOZTFYKHPBCO-UHFFFAOYSA-N
XLogP3.35
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol (CID 137228389) is 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol is COc1ccc(-c2cnoc2-c2ccc(OCCN3CCN(C)CC3)cc2O)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol?
The InChIKey is ZKDOZTFYKHPBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-25-9-11-26(12-10-25)13-14-29-19-7-8-20(22(27)15-19)23-21(16-24-30-23)17-3-5-18(28-2)6-4-17/h3-8,15-16,27H,9-14H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol?
2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol has a molecular weight of 409.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol is sourced from PubChem (CID 137228389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).