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

C23H25NO2 — CID 13191782

IUPAC(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C23H25NO2/c1-18-7-10-20(11-8-18)22(13-16-24-14-2-3-15-24)21-6-4-5-19(17-21)9-12-23(25)26/h4-13,17H,2-3,14-16H2,1H3,(H,25,26)/b12-9+,22-13+
InChIKeyVJSYEMSUESMXJG-OGCVIRRGSA-N
MW347.46 g/mol
LogP4.62
Rot. Bonds6

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

(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 13191782) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID13191782
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C23H25NO2/c1-18-7-10-20(11-8-18)22(13-16-24-14-2-3-15-24)21-6-4-5-19(17-21)9-12-23(25)26/h4-13,17H,2-3,14-16H2,1H3,(H,25,26)/b12-9+,22-13+
InChIKeyVJSYEMSUESMXJG-OGCVIRRGSA-N
XLogP4.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid
CID 59268407
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid
CID 70380946
3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 54472252
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
2-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;oxalic acid
CID 18913830
(E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid
CID 13191767
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 162642029
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 10278991

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid (CID 13191782) is (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid is Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is VJSYEMSUESMXJG-OGCVIRRGSA-N. The full InChI is InChI=1S/C23H25NO2/c1-18-7-10-20(11-8-18)22(13-16-24-14-2-3-15-24)21-6-4-5-19(17-21)9-12-23(25)26/h4-13,17H,2-3,14-16H2,1H3,(H,25,26)/b12-9+,22-13+.
What are the key properties of (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 347.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 13191782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).