(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one

C22H27NO3 — CID 18178705

IUPAC(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC(C)C)cc1OC(C)C
InChIInChI=1S/C22H27NO3/c1-14(2)25-21-13-22(26-15(3)4)18(12-16(21)5)8-11-20(24)17-6-9-19(23)10-7-17/h6-15H,23H2,1-5H3/b11-8+
InChIKeyDKCFQAXGVAXJBD-DHZHZOJOSA-N
MW353.46 g/mol
LogP5.05
Rot. Bonds7

About (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 18178705) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID18178705
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC(C)C)cc1OC(C)C
InChIInChI=1S/C22H27NO3/c1-14(2)25-21-13-22(26-15(3)4)18(12-16(21)5)8-11-20(24)17-6-9-19(23)10-7-17/h6-15H,23H2,1-5H3/b11-8+
InChIKeyDKCFQAXGVAXJBD-DHZHZOJOSA-N
XLogP5.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
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-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54156856
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
(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-(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
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178551
1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54452289
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
(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-methylphenyl)prop-2-en-1-one
CID 53405740
(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
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one (CID 18178705) is (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC(C)C)cc1OC(C)C.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is DKCFQAXGVAXJBD-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14(2)25-21-13-22(26-15(3)4)18(12-16(21)5)8-11-20(24)17-6-9-19(23)10-7-17/h6-15H,23H2,1-5H3/b11-8+.
What are the key properties of (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 353.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18178705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).