(E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C23H28N2O6 — CID 155807360

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)N2CCNCC2)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C23H28N2O6/c1-28-19-6-5-15(12-18(19)26)11-17(23(27)25-9-7-24-8-10-25)16-13-20(29-2)22(31-4)21(14-16)30-3/h5-6,11-14,24,26H,7-10H2,1-4H3/b17-11+
InChIKeyNIZIKFLHOVXCIV-GZTJUZNOSA-N
MW428.49 g/mol
LogP2.40
Rot. Bonds7

About (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 155807360) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID155807360
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)N2CCNCC2)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C23H28N2O6/c1-28-19-6-5-15(12-18(19)26)11-17(23(27)25-9-7-24-8-10-25)16-13-20(29-2)22(31-4)21(14-16)30-3/h5-6,11-14,24,26H,7-10H2,1-4H3/b17-11+
InChIKeyNIZIKFLHOVXCIV-GZTJUZNOSA-N
XLogP2.40
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52941734
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
5-[(E)-2-(3-fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenol
CID 46933281
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
(Z)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 10727141
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 71767045
(Z)-3-(3-hydroxy-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950599
(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53330139
3-(2,6-dimethoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39288381
(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial
CID 177405847

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 155807360) is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/C(=O)N2CCNCC2)c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NIZIKFLHOVXCIV-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-28-19-6-5-15(12-18(19)26)11-17(23(27)25-9-7-24-8-10-25)16-13-20(29-2)22(31-4)21(14-16)30-3/h5-6,11-14,24,26H,7-10H2,1-4H3/b17-11+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 428.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-piperazin-1-yl-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155807360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).