(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid

C22H25NO3 — CID 20986724

IUPAC(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(OCCN2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-22(25)21(19-9-3-1-4-10-19)17-18-8-7-11-20(16-18)26-15-14-23-12-5-2-6-13-23/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,24,25)/b21-17-
InChIKeyJGQNDDJSRQPNDN-FXBPSFAMSA-N
MW351.45 g/mol
LogP4.18
Rot. Bonds7

About (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid

(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 20986724) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID20986724
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(OCCN2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C22H25NO3/c24-22(25)21(19-9-3-1-4-10-19)17-18-8-7-11-20(16-18)26-15-14-23-12-5-2-6-13-23/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,24,25)/b21-17-
InChIKeyJGQNDDJSRQPNDN-FXBPSFAMSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
(Z)-3-[4-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 20993089
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
CID 2949977
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[2-(3-ethenylphenoxy)ethyl]pyrrolidine
CID 176891275
(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6433865
(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one
CID 20838191
(E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6436787
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
[3-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazine
CID 168530376
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187

Frequently Asked Questions

What is the IUPAC name of (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid (CID 20986724) is (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1cccc(OCCN2CCCCC2)c1)c1ccccc1.
What is the InChIKey of (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is JGQNDDJSRQPNDN-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H25NO3/c24-22(25)21(19-9-3-1-4-10-19)17-18-8-7-11-20(16-18)26-15-14-23-12-5-2-6-13-23/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,24,25)/b21-17-.
What are the key properties of (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid?
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20986724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).