(E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one

C25H30NO5+ — CID 1403545

IUPAC(E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one
SMILESCCOc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1
InChIInChI=1S/C25H30NO5/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22/h6-11,14,21H,5,12-13,15-16H2,1-4H3/q+1/b9-6+/t21-/m1/s1
InChIKeyKVABLDHEQSMFLE-VHTFYLNKSA-N
MW424.52 g/mol
LogP4.17
Rot. Bonds7

About (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one

(E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one (PubChem CID 1403545) has the molecular formula C25H30NO5+ and a molecular weight of 424.52 g/mol. Its IUPAC name is (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one
PubChem CID1403545
Molecular FormulaC25H30NO5+
Molecular Weight424.52 g/mol
Exact Mass424.21
IUPAC Name(E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one
SMILESCCOc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1
InChIInChI=1S/C25H30NO5/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22/h6-11,14,21H,5,12-13,15-16H2,1-4H3/q+1/b9-6+/t21-/m1/s1
InChIKeyKVABLDHEQSMFLE-VHTFYLNKSA-N
XLogP4.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
4-(2-hydroxy-4-methoxyphenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
CID 138624605
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
1-(4-bromophenyl)-3-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)propan-2-one iodide
CID 158217529
1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659806
1-(2,5-dichlorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1427575
2-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 1403276
4-(4-fluorophenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
CID 59565136
CID 161234444
CID 161234444
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one (CID 1403545) is (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one is CCOc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1.
What is the InChIKey of (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one?
The InChIKey is KVABLDHEQSMFLE-VHTFYLNKSA-N. The full InChI is InChI=1S/C25H30NO5/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22/h6-11,14,21H,5,12-13,15-16H2,1-4H3/q+1/b9-6+/t21-/m1/s1.
What are the key properties of (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one?
(E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one has a molecular weight of 424.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethoxyphenyl)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]but-3-en-2-one is sourced from PubChem (CID 1403545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).