2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid

C22H23NO2 — CID 175477264

IUPAC2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
SMILESCC#CCC(C(=O)O)c1ccc(-c2ccccc2)c(N2CCCC2)c1
InChIInChI=1S/C22H23NO2/c1-2-3-11-20(22(24)25)18-12-13-19(17-9-5-4-6-10-17)21(16-18)23-14-7-8-15-23/h4-6,9-10,12-13,16,20H,7-8,11,14-15H2,1H3,(H,24,25)
InChIKeyFUWLUEMACUTNFB-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.54
Rot. Bonds5

About 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid

2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid (PubChem CID 175477264) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid.

Molecular Properties

Compound Name2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
PubChem CID175477264
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid
SMILESCC#CCC(C(=O)O)c1ccc(-c2ccccc2)c(N2CCCC2)c1
InChIInChI=1S/C22H23NO2/c1-2-3-11-20(22(24)25)18-12-13-19(17-9-5-4-6-10-17)21(16-18)23-14-7-8-15-23/h4-6,9-10,12-13,16,20H,7-8,11,14-15H2,1H3,(H,24,25)
InChIKeyFUWLUEMACUTNFB-UHFFFAOYSA-N
XLogP4.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?
The IUPAC name of 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid (CID 175477264) is 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid.
What is the SMILES notation for 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?
The canonical SMILES for 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid is CC#CCC(C(=O)O)c1ccc(-c2ccccc2)c(N2CCCC2)c1.
What is the InChIKey of 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?
The InChIKey is FUWLUEMACUTNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-3-11-20(22(24)25)18-12-13-19(17-9-5-4-6-10-17)21(16-18)23-14-7-8-15-23/h4-6,9-10,12-13,16,20H,7-8,11,14-15H2,1H3,(H,24,25).
What are the key properties of 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid?
2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid has a molecular weight of 333.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-3-pyrrolidin-1-ylphenyl)hex-4-ynoic acid is sourced from PubChem (CID 175477264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).