1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one

C26H35NO3 — CID 54485619

IUPAC1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H35NO3/c1-8-15-30-24-19(13-14-22(28)17-9-11-18(27)12-10-17)23(29)20(25(2,3)4)16-21(24)26(5,6)7/h9-14,16,29H,8,15,27H2,1-7H3
InChIKeyXSBQZPTZGKXEAN-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.25
Rot. Bonds6

About 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one

1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one (PubChem CID 54485619) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
PubChem CID54485619
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H35NO3/c1-8-15-30-24-19(13-14-22(28)17-9-11-18(27)12-10-17)23(29)20(25(2,3)4)16-21(24)26(5,6)7/h9-14,16,29H,8,15,27H2,1-7H3
InChIKeyXSBQZPTZGKXEAN-UHFFFAOYSA-N
XLogP6.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.25
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

(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
CID 18179158
(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
CID 18178450
1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one
CID 54245429
(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179110
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178222
(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178675
[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178046
3-(2,6-dipropoxy-3-propylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54070551
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54444450
4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178113
[4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 57107724

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one (CID 54485619) is 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one is CCCOc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C=CC(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one?
The InChIKey is XSBQZPTZGKXEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-8-15-30-24-19(13-14-22(28)17-9-11-18(27)12-10-17)23(29)20(25(2,3)4)16-21(24)26(5,6)7/h9-14,16,29H,8,15,27H2,1-7H3.
What are the key properties of 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one?
1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one has a molecular weight of 409.57 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54485619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).