(Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one

C19H27NO2 — CID 177164011

IUPAC(Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one
SMILESC/C=C\C(=C/C)C(=O)c1ccc(C(C)N(O)C(C)(C)C)cc1
InChIInChI=1S/C19H27NO2/c1-7-9-15(8-2)18(21)17-12-10-16(11-13-17)14(3)20(22)19(4,5)6/h7-14,22H,1-6H3/b9-7-,15-8+
InChIKeyLVMMIIFFDXEQJT-CXVZIJRBSA-N
MW301.43 g/mol
LogP4.94
Rot. Bonds5

About (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one

(Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one (PubChem CID 177164011) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one.

Molecular Properties

Compound Name(Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one
PubChem CID177164011
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one
SMILESC/C=C\C(=C/C)C(=O)c1ccc(C(C)N(O)C(C)(C)C)cc1
InChIInChI=1S/C19H27NO2/c1-7-9-15(8-2)18(21)17-12-10-16(11-13-17)14(3)20(22)19(4,5)6/h7-14,22H,1-6H3/b9-7-,15-8+
InChIKeyLVMMIIFFDXEQJT-CXVZIJRBSA-N
XLogP4.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one?
The IUPAC name of (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one (CID 177164011) is (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one.
What is the SMILES notation for (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one?
The canonical SMILES for (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one is C/C=C\C(=C/C)C(=O)c1ccc(C(C)N(O)C(C)(C)C)cc1.
What is the InChIKey of (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one?
The InChIKey is LVMMIIFFDXEQJT-CXVZIJRBSA-N. The full InChI is InChI=1S/C19H27NO2/c1-7-9-15(8-2)18(21)17-12-10-16(11-13-17)14(3)20(22)19(4,5)6/h7-14,22H,1-6H3/b9-7-,15-8+.
What are the key properties of (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one?
(Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one has a molecular weight of 301.43 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-1-[4-[1-[tert-butyl(hydroxy)amino]ethyl]phenyl]-2-ethylidenepent-3-en-1-one is sourced from PubChem (CID 177164011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).