1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one

C23H29NO3 — CID 54522263

IUPAC1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
SMILESCCC(C)(C)c1cc(C=CC(=O)c2ccc(N)cc2)c(OC(C)C)cc1O
InChIInChI=1S/C23H29NO3/c1-6-23(4,5)19-13-17(22(14-21(19)26)27-15(2)3)9-12-20(25)16-7-10-18(24)11-8-16/h7-15,26H,6,24H2,1-5H3
InChIKeyYQQFXXYMPLESJK-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.35
Rot. Bonds7

About 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one

1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one (PubChem CID 54522263) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
PubChem CID54522263
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
SMILESCCC(C)(C)c1cc(C=CC(=O)c2ccc(N)cc2)c(OC(C)C)cc1O
InChIInChI=1S/C23H29NO3/c1-6-23(4,5)19-13-17(22(14-21(19)26)27-15(2)3)9-12-20(25)16-7-10-18(24)11-8-16/h7-15,26H,6,24H2,1-5H3
InChIKeyYQQFXXYMPLESJK-UHFFFAOYSA-N
XLogP5.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.35
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-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54444450
(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-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one
CID 18178668
(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-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-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54452289
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178551
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one (CID 54522263) is 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one is CCC(C)(C)c1cc(C=CC(=O)c2ccc(N)cc2)c(OC(C)C)cc1O.
What is the InChIKey of 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
The InChIKey is YQQFXXYMPLESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-6-23(4,5)19-13-17(22(14-21(19)26)27-15(2)3)9-12-20(25)16-7-10-18(24)11-8-16/h7-15,26H,6,24H2,1-5H3.
What are the key properties of 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one?
1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one has a molecular weight of 367.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 54522263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).