(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

C24H38N2O2 — CID 10156995

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C24H38N2O2/c1-8-11-25-12-14-26(15-13-25)21(27)10-9-18-16-19(23(2,3)4)22(28)20(17-18)24(5,6)7/h9-10,16-17,28H,8,11-15H2,1-7H3/b10-9+
InChIKeyRIHBNWPYLLDSGO-MDZDMXLPSA-N
MW386.58 g/mol
LogP4.55
Rot. Bonds4

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 10156995) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
PubChem CID10156995
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C24H38N2O2/c1-8-11-25-12-14-26(15-13-25)21(27)10-9-18-16-19(23(2,3)4)22(28)20(17-18)24(5,6)7/h9-10,16-17,28H,8,11-15H2,1-7H3/b10-9+
InChIKeyRIHBNWPYLLDSGO-MDZDMXLPSA-N
XLogP4.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (CID 10156995) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is CCCN1CCN(C(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is RIHBNWPYLLDSGO-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-8-11-25-12-14-26(15-13-25)21(27)10-9-18-16-19(23(2,3)4)22(28)20(17-18)24(5,6)7/h9-10,16-17,28H,8,11-15H2,1-7H3/b10-9+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 386.58 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 10156995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).