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

C24H29NO5 — CID 8829961

IUPAC(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1CN1CCCCC1
InChIInChI=1S/C24H29NO5/c1-28-21-10-8-18(15-19(21)16-25-11-5-4-6-12-25)20(26)9-7-17-13-22(29-2)24(27)23(14-17)30-3/h7-10,13-15,27H,4-6,11-12,16H2,1-3H3/b9-7+
InChIKeyJUWXZMLRUOMYPL-VQHVLOKHSA-N
MW411.50 g/mol
LogP4.30
Rot. Bonds8

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

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 8829961) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID8829961
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1CN1CCCCC1
InChIInChI=1S/C24H29NO5/c1-28-21-10-8-18(15-19(21)16-25-11-5-4-6-12-25)20(26)9-7-17-13-22(29-2)24(27)23(14-17)30-3/h7-10,13-15,27H,4-6,11-12,16H2,1-3H3/b9-7+
InChIKeyJUWXZMLRUOMYPL-VQHVLOKHSA-N
XLogP4.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54754558
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19555347
(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 44600925
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19557090
(E)-1-[4-hydroxy-3-[[4-[[2-hydroxy-3-methoxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]methyl]-5-methoxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 56834331
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 8829961) is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1CN1CCCCC1.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is JUWXZMLRUOMYPL-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H29NO5/c1-28-21-10-8-18(15-19(21)16-25-11-5-4-6-12-25)20(26)9-7-17-13-22(29-2)24(27)23(14-17)30-3/h7-10,13-15,27H,4-6,11-12,16H2,1-3H3/b9-7+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 411.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8829961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).