(E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid

C22H24N2O2 — CID 10247163

IUPAC(E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIInChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13-
InChIKeyPWACSDKDOHSSQD-MUUKASMTSA-N
MW348.45 g/mol
LogP4.02
Rot. Bonds6

About (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 10247163) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID10247163
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIInChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13-
InChIKeyPWACSDKDOHSSQD-MUUKASMTSA-N
XLogP4.02
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

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CID 5282139
Acrivastine
CID 5284514
Azatadine Maleate
CID 5281066
Dimethindene Maleate
CID 5282414
(S)-(+)-Dimethindene maleate
CID 56972160
2-Methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid
CID 6437388
(2E)-3-[4-(5-Propylpyridin-2-YL)phenyl]acrylic acid
CID 776240
3-[4-(5-Pentyl-pyridin-2-yl)-phenyl]-acrylic acid
CID 2058137
(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 12882188
(2E)-2-[[4-(pyridin-3-ylmethyl)phenyl]methylidene]butanoic acid;hydrochloride
CID 12882199
(E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride
CID 12904578
(E)-2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 12904594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid (CID 10247163) is (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid is Cc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1.
What is the InChIKey of (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is PWACSDKDOHSSQD-MUUKASMTSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13-.
What are the key properties of (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 348.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 10247163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).