(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one

C21H25NO3 — CID 18178751

IUPAC(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(C)C)cc1/C=C/C(=O)c1ccc(NC)cc1
InChIInChI=1S/C21H25NO3/c1-5-25-21-13-20(24)18(14(2)3)12-16(21)8-11-19(23)15-6-9-17(22-4)10-7-15/h6-14,22,24H,5H2,1-4H3/b11-8+
InChIKeyBGKWLAAZCUJBNI-DHZHZOJOSA-N
MW339.44 g/mol
LogP4.85
Rot. Bonds7

About (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one

(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one (PubChem CID 18178751) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
PubChem CID18178751
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(C)C)cc1/C=C/C(=O)c1ccc(NC)cc1
InChIInChI=1S/C21H25NO3/c1-5-25-21-13-20(24)18(14(2)3)12-16(21)8-11-19(23)15-6-9-17(22-4)10-7-15/h6-14,22,24H,5H2,1-4H3/b11-8+
InChIKeyBGKWLAAZCUJBNI-DHZHZOJOSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one (CID 18178751) is (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one is CCOc1cc(O)c(C(C)C)cc1/C=C/C(=O)c1ccc(NC)cc1.
What is the InChIKey of (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The InChIKey is BGKWLAAZCUJBNI-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-25-21-13-20(24)18(14(2)3)12-16(21)8-11-19(23)15-6-9-17(22-4)10-7-15/h6-14,22,24H,5H2,1-4H3/b11-8+.
What are the key properties of (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one?
(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18178751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).