1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one

C22H27NO3 — CID 54444450

IUPAC1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1cc(O)c(C(C)(C)C)cc1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C22H27NO3/c1-14(2)26-21-13-20(25)18(22(3,4)5)12-16(21)8-11-19(24)15-6-9-17(23)10-7-15/h6-14,25H,23H2,1-5H3
InChIKeyWQMZFUNQRZJFJF-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.96
Rot. Bonds5

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

1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 54444450) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID54444450
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1cc(O)c(C(C)(C)C)cc1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C22H27NO3/c1-14(2)26-21-13-20(25)18(22(3,4)5)12-16(21)8-11-19(24)15-6-9-17(23)10-7-15/h6-14,25H,23H2,1-5H3
InChIKeyWQMZFUNQRZJFJF-UHFFFAOYSA-N
XLogP4.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54522263
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322
(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
CID 18179158
(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178705
(E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178853
(E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one
CID 18178668
1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54452289
(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one
CID 18178602
(E)-1-[4-(methylamino)phenyl]-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18179082
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one (CID 54444450) is 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1cc(O)c(C(C)(C)C)cc1C=CC(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is WQMZFUNQRZJFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14(2)26-21-13-20(25)18(22(3,4)5)12-16(21)8-11-19(24)15-6-9-17(23)10-7-15/h6-14,25H,23H2,1-5H3.
What are the key properties of 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one?
1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).