bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium

C38H40Cl2N2O8 — CID 169425946

IUPACbis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-]
InChIInChI=1S/2C17H15ClO4.C4H10N2/c2*1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-2-6-4-3-5-1/h2*3-10H,1-2H3,(H,20,21);5-6H,1-4H2
InChIKeyICTASOCEAXXIAS-UHFFFAOYSA-N
MW723.65 g/mol
LogP2.08
Rot. Bonds10

About bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium

bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium (PubChem CID 169425946) has the molecular formula C38H40Cl2N2O8 and a molecular weight of 723.65 g/mol. Its IUPAC name is bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium.

Molecular Properties

Compound Namebis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
PubChem CID169425946
Molecular FormulaC38H40Cl2N2O8
Molecular Weight723.65 g/mol
Exact Mass722.22
IUPAC Namebis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-]
InChIInChI=1S/2C17H15ClO4.C4H10N2/c2*1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-2-6-4-3-5-1/h2*3-10H,1-2H3,(H,20,21);5-6H,1-4H2
InChIKeyICTASOCEAXXIAS-UHFFFAOYSA-N
XLogP2.08
TPSA166.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.65
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 160866166
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
2-(4-methoxyphenoxy)-2-methylpropanoate
CID 7645712
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
2-[4-(4-chlorobenzoyl)phenoxy]-N-(5-chloro-2-hydroxyphenyl)-2-methylpropanamide
CID 154646082
[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
CID 25143517

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium?
The IUPAC name of bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium (CID 169425946) is bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium.
What is the SMILES notation for bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium?
The canonical SMILES for bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium is C1C[NH2+]CC[NH2+]1.CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].
What is the InChIKey of bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium?
The InChIKey is ICTASOCEAXXIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15ClO4.C4H10N2/c2*1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-2-6-4-3-5-1/h2*3-10H,1-2H3,(H,20,21);5-6H,1-4H2.
What are the key properties of bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium?
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium has a molecular weight of 723.65 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium is sourced from PubChem (CID 169425946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).