(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C26H33NO6 — CID 44600925

IUPAC(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1CN1CCCCC1
InChIInChI=1S/C26H33NO6/c1-5-33-23-16-22(29)20(15-19(23)17-27-11-7-6-8-12-27)21(28)10-9-18-13-24(30-2)26(32-4)25(14-18)31-3/h9-10,13-16,29H,5-8,11-12,17H2,1-4H3/b10-9+
InChIKeyTWJNFBKZSORNPU-MDZDMXLPSA-N
MW455.55 g/mol
LogP4.70
Rot. Bonds10

About (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 44600925) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID44600925
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1CN1CCCCC1
InChIInChI=1S/C26H33NO6/c1-5-33-23-16-22(29)20(15-19(23)17-27-11-7-6-8-12-27)21(28)10-9-18-13-24(30-2)26(32-4)25(14-18)31-3/h9-10,13-16,29H,5-8,11-12,17H2,1-4H3/b10-9+
InChIKeyTWJNFBKZSORNPU-MDZDMXLPSA-N
XLogP4.70
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 44600770
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68889303
(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44599167
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 44578594
1-(4-ethyl-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68605132
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 71502335
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44598993

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 44600925) is (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1CN1CCCCC1.
What is the InChIKey of (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is TWJNFBKZSORNPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H33NO6/c1-5-33-23-16-22(29)20(15-19(23)17-27-11-7-6-8-12-27)21(28)10-9-18-13-24(30-2)26(32-4)25(14-18)31-3/h9-10,13-16,29H,5-8,11-12,17H2,1-4H3/b10-9+.
What are the key properties of (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 455.55 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 44600925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).