(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one

C26H32N2O4 — CID 155533262

IUPAC(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(N3CCNCC3)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C26H32N2O4/c1-18(2)5-11-21-23(31-3)17-24(32-4)25(26(21)30)22(29)12-8-19-6-9-20(10-7-19)28-15-13-27-14-16-28/h5-10,12,17,27,30H,11,13-16H2,1-4H3/b12-8+
InChIKeyRCRWNBIKQSFACQ-XYOKQWHBSA-N
MW436.55 g/mol
LogP4.22
Rot. Bonds8

About (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one (PubChem CID 155533262) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one
PubChem CID155533262
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(N3CCNCC3)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C26H32N2O4/c1-18(2)5-11-21-23(31-3)17-24(32-4)25(26(21)30)22(29)12-8-19-6-9-20(10-7-19)28-15-13-27-14-16-28/h5-10,12,17,27,30H,11,13-16H2,1-4H3/b12-8+
InChIKeyRCRWNBIKQSFACQ-XYOKQWHBSA-N
XLogP4.22
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-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

Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
CID 140706144
3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate
CID 176592755
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 86273903
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one (CID 155533262) is (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2ccc(N3CCNCC3)cc2)c(O)c1CC=C(C)C.
What is the InChIKey of (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is RCRWNBIKQSFACQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18(2)5-11-21-23(31-3)17-24(32-4)25(26(21)30)22(29)12-8-19-6-9-20(10-7-19)28-15-13-27-14-16-28/h5-10,12,17,27,30H,11,13-16H2,1-4H3/b12-8+.
What are the key properties of (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 436.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 155533262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).