(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one

C22H27NO3 — CID 18179158

IUPAC(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1cc(O)c(C(C)(C)C)cc1/C=C/C(=O)c1ccc(N)cc1
InChIInChI=1S/C22H27NO3/c1-5-12-26-21-14-20(25)18(22(2,3)4)13-16(21)8-11-19(24)15-6-9-17(23)10-7-15/h6-11,13-14,25H,5,12,23H2,1-4H3/b11-8+
InChIKeyACCAOHBTLUHEHD-DHZHZOJOSA-N
MW353.46 g/mol
LogP4.96
Rot. Bonds6

About (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one (PubChem CID 18179158) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
PubChem CID18179158
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1cc(O)c(C(C)(C)C)cc1/C=C/C(=O)c1ccc(N)cc1
InChIInChI=1S/C22H27NO3/c1-5-12-26-21-14-20(25)18(22(2,3)4)13-16(21)8-11-19(24)15-6-9-17(23)10-7-15/h6-11,13-14,25H,5,12,23H2,1-4H3/b11-8+
InChIKeyACCAOHBTLUHEHD-DHZHZOJOSA-N
XLogP4.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54444450
1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54522263
1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
CID 54485619
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18179084
[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 54111163
[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178844
1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54078864
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322
1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one
CID 54245429
2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium
CID 11421556
(E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179154

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one (CID 18179158) is (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one is CCCOc1cc(O)c(C(C)(C)C)cc1/C=C/C(=O)c1ccc(N)cc1.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one?
The InChIKey is ACCAOHBTLUHEHD-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-12-26-21-14-20(25)18(22(2,3)4)13-16(21)8-11-19(24)15-6-9-17(23)10-7-15/h6-11,13-14,25H,5,12,23H2,1-4H3/b11-8+.
What are the key properties of (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18179158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).