(2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate

C23H36Cl2N2O3 — CID 18339479

IUPAC(2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate
SMILESCCCCCCCCCCCCN1CCN(C(=O)Oc2cc(Cl)c(O)cc2Cl)CC1
InChIInChI=1S/C23H36Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)23(29)30-22-18-19(24)21(28)17-20(22)25/h17-18,28H,2-16H2,1H3
InChIKeyCKIPXZGKOSAVLA-UHFFFAOYSA-N
MW459.46 g/mol
LogP6.74
Rot. Bonds12

About (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate

(2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate (PubChem CID 18339479) has the molecular formula C23H36Cl2N2O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate
PubChem CID18339479
Molecular FormulaC23H36Cl2N2O3
Molecular Weight459.46 g/mol
Exact Mass458.21
IUPAC Name(2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate
SMILESCCCCCCCCCCCCN1CCN(C(=O)Oc2cc(Cl)c(O)cc2Cl)CC1
InChIInChI=1S/C23H36Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)23(29)30-22-18-19(24)21(28)17-20(22)25/h17-18,28H,2-16H2,1H3
InChIKeyCKIPXZGKOSAVLA-UHFFFAOYSA-N
XLogP6.74
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate?
The IUPAC name of (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate (CID 18339479) is (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate.
What is the SMILES notation for (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate?
The canonical SMILES for (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate is CCCCCCCCCCCCN1CCN(C(=O)Oc2cc(Cl)c(O)cc2Cl)CC1.
What is the InChIKey of (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate?
The InChIKey is CKIPXZGKOSAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)23(29)30-22-18-19(24)21(28)17-20(22)25/h17-18,28H,2-16H2,1H3.
What are the key properties of (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate?
(2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-4-hydroxyphenyl) 4-dodecylpiperazine-1-carboxylate is sourced from PubChem (CID 18339479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).