propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate

C24H29ClN2O4 — CID 119025541

IUPACpropan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1N1CCNCC1
InChIInChI=1S/C24H29ClN2O4/c1-16(2)30-23(29)24(3,4)31-21-10-7-18(15-20(21)27-13-11-26-12-14-27)22(28)17-5-8-19(25)9-6-17/h5-10,15-16,26H,11-14H2,1-4H3
InChIKeyRRHYYDGICSTFEX-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.09
Rot. Bonds7

About propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate

propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate (PubChem CID 119025541) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate
PubChem CID119025541
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Namepropan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1N1CCNCC1
InChIInChI=1S/C24H29ClN2O4/c1-16(2)30-23(29)24(3,4)31-21-10-7-18(15-20(21)27-13-11-26-12-14-27)22(28)17-5-8-19(25)9-6-17/h5-10,15-16,26H,11-14H2,1-4H3
InChIKeyRRHYYDGICSTFEX-UHFFFAOYSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate (CID 119025541) is propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1N1CCNCC1.
What is the InChIKey of propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate?
The InChIKey is RRHYYDGICSTFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-16(2)30-23(29)24(3,4)31-21-10-7-18(15-20(21)27-13-11-26-12-14-27)22(28)17-5-8-19(25)9-6-17/h5-10,15-16,26H,11-14H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate?
propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate has a molecular weight of 444.96 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 119025541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).