(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one

C23H27NO5 — CID 53472452

IUPAC(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H27NO5/c1-24-12-11-16(17(24)14-25)21-19(28-2)13-20(29-3)22(23(21)27)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,25,27H,11-12,14H2,1-3H3/b10-9+
InChIKeyCQTUVZMFUJJUTK-MDZDMXLPSA-N
MW397.47 g/mol
LogP3.09
Rot. Bonds7

About (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one

(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 53472452) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
PubChem CID53472452
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H27NO5/c1-24-12-11-16(17(24)14-25)21-19(28-2)13-20(29-3)22(23(21)27)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,25,27H,11-12,14H2,1-3H3/b10-9+
InChIKeyCQTUVZMFUJJUTK-MDZDMXLPSA-N
XLogP3.09
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one (CID 53472452) is (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one is COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one?
The InChIKey is CQTUVZMFUJJUTK-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H27NO5/c1-24-12-11-16(17(24)14-25)21-19(28-2)13-20(29-3)22(23(21)27)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,25,27H,11-12,14H2,1-3H3/b10-9+.
What are the key properties of (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one?
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 397.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 53472452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).