(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one

C23H29NO3 — CID 18178450

IUPAC(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
SMILESCCOc1c(C(C)C)cc(C(C)C)c(O)c1/C=C/C(=O)c1ccc(N)cc1
InChIInChI=1S/C23H29NO3/c1-6-27-23-18(11-12-21(25)16-7-9-17(24)10-8-16)22(26)19(14(2)3)13-20(23)15(4)5/h7-15,26H,6,24H2,1-5H3/b12-11+
InChIKeyYFEHTFXRGUAUQY-VAWYXSNFSA-N
MW367.49 g/mol
LogP5.52
Rot. Bonds7

About (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one (PubChem CID 18178450) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
PubChem CID18178450
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
SMILESCCOc1c(C(C)C)cc(C(C)C)c(O)c1/C=C/C(=O)c1ccc(N)cc1
InChIInChI=1S/C23H29NO3/c1-6-27-23-18(11-12-21(25)16-7-9-17(24)10-8-16)22(26)19(14(2)3)13-20(23)15(4)5/h7-15,26H,6,24H2,1-5H3/b12-11+
InChIKeyYFEHTFXRGUAUQY-VAWYXSNFSA-N
XLogP5.52
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 ≤ 55.52
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)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178172
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
CID 54485619
(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178675
(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
1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54452289
3-(2-ethoxy-4-hydroxy-3,5-dimethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54491160
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179046
1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one
CID 54245429
(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178751
(E)-1-(4-aminophenyl)-3-(2,6-dimethoxy-3-propylphenyl)prop-2-en-1-one
CID 18178426
1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one
CID 88605757

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one (CID 18178450) is (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one is CCOc1c(C(C)C)cc(C(C)C)c(O)c1/C=C/C(=O)c1ccc(N)cc1.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one?
The InChIKey is YFEHTFXRGUAUQY-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H29NO3/c1-6-27-23-18(11-12-21(25)16-7-9-17(24)10-8-16)22(26)19(14(2)3)13-20(23)15(4)5/h7-15,26H,6,24H2,1-5H3/b12-11+.
What are the key properties of (E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 367.49 g/mol, XLogP of 5.52, 7 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-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18178450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).