3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one

C23H28N2O5 — CID 70431428

IUPAC3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCN(CC(O)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C23H28N2O5/c1-29-20-14-17(15-21(30-2)23(20)28)8-9-22(27)25-12-10-24(11-13-25)16-19(26)18-6-4-3-5-7-18/h3-9,14-15,19,26,28H,10-13,16H2,1-2H3
InChIKeyMQUYFWABNPCLGH-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.30
Rot. Bonds7

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one

3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 70431428) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID70431428
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCN(CC(O)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C23H28N2O5/c1-29-20-14-17(15-21(30-2)23(20)28)8-9-22(27)25-12-10-24(11-13-25)16-19(26)18-6-4-3-5-7-18/h3-9,14-15,19,26,28H,10-13,16H2,1-2H3
InChIKeyMQUYFWABNPCLGH-UHFFFAOYSA-N
XLogP2.30
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70430326
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851
(E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 10346793
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 2833082
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1119161
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 70431421
N,N-diphenyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide;hydrochloride
CID 6445272
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038768
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
(E)-1-[4-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038867
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one (CID 70431428) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(C=CC(=O)N2CCN(CC(O)c3ccccc3)CC2)cc(OC)c1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MQUYFWABNPCLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-29-20-14-17(15-21(30-2)23(20)28)8-9-22(27)25-12-10-24(11-13-25)16-19(26)18-6-4-3-5-7-18/h3-9,14-15,19,26,28H,10-13,16H2,1-2H3.
What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one?
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 412.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70431428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).