(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C29H37NO4 — CID 19614605

IUPAC(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCCOc1cc(C2C3CCCCC3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C29H37NO4/c1-4-34-26-19-23(13-14-25(26)31)28-24-7-5-6-16-29(24,33)17-18-30(28)27(32)15-10-21-8-11-22(12-9-21)20(2)3/h8-15,19-20,24,28,31,33H,4-7,16-18H2,1-3H3/b15-10+
InChIKeyGDDAKERLPJTVKL-XNTDXEJSSA-N
MW463.62 g/mol
LogP5.82
Rot. Bonds6

About (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19614605) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID19614605
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCCOc1cc(C2C3CCCCC3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C29H37NO4/c1-4-34-26-19-23(13-14-25(26)31)28-24-7-5-6-16-29(24,33)17-18-30(28)27(32)15-10-21-8-11-22(12-9-21)20(2)3/h8-15,19-20,24,28,31,33H,4-7,16-18H2,1-3H3/b15-10+
InChIKeyGDDAKERLPJTVKL-XNTDXEJSSA-N
XLogP5.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19614605) is (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CCOc1cc(C2C3CCCCC3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O.
What is the InChIKey of (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is GDDAKERLPJTVKL-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H37NO4/c1-4-34-26-19-23(13-14-25(26)31)28-24-7-5-6-16-29(24,33)17-18-30(28)27(32)15-10-21-8-11-22(12-9-21)20(2)3/h8-15,19-20,24,28,31,33H,4-7,16-18H2,1-3H3/b15-10+.
What are the key properties of (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 463.62 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19614605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).