(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid

C21H23NO3 — CID 22731222

IUPAC(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-25-19-11-7-17(8-12-19)20(15-21(23)24)16-5-9-18(10-6-16)22-13-3-2-4-14-22/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)/b20-15+
InChIKeyBWQKHKHZFYAVSV-HMMYKYKNSA-N
MW337.42 g/mol
LogP4.20
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid

(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid (PubChem CID 22731222) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
PubChem CID22731222
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-25-19-11-7-17(8-12-19)20(15-21(23)24)16-5-9-18(10-6-16)22-13-3-2-4-14-22/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)/b20-15+
InChIKeyBWQKHKHZFYAVSV-HMMYKYKNSA-N
XLogP4.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 21307379
1-(4-methoxyphenyl)piperidine
CID 10130315
1-(4-methoxyphenyl)-3-phenyl-3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 57080555
N-[1-(4-methoxyphenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 43910482
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
(Z)-3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421507
4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid
CID 115055659
1-[4-[1-(4-pyrrolidin-1-ylphenyl)prop-1-enyl]phenyl]pyrrolidine
CID 14343976
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid (CID 22731222) is (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid is COc1ccc(/C(=C/C(=O)O)c2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid?
The InChIKey is BWQKHKHZFYAVSV-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-19-11-7-17(8-12-19)20(15-21(23)24)16-5-9-18(10-6-16)22-13-3-2-4-14-22/h5-12,15H,2-4,13-14H2,1H3,(H,23,24)/b20-15+.
What are the key properties of (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid?
(E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid has a molecular weight of 337.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 22731222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).