2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine

C23H23NO — CID 90848535

IUPAC2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine
SMILESCC#Cc1ccc(C2CCC(c3ccc(C#CCC)cc3)N2O)cc1
InChIInChI=1S/C23H23NO/c1-3-5-7-19-10-14-21(15-11-19)23-17-16-22(24(23)25)20-12-8-18(6-4-2)9-13-20/h8-15,22-23,25H,3,16-17H2,1-2H3
InChIKeyMZQMEOPUHUHTDR-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.09
Rot. Bonds2

About 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine

2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine (PubChem CID 90848535) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine
PubChem CID90848535
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine
SMILESCC#Cc1ccc(C2CCC(c3ccc(C#CCC)cc3)N2O)cc1
InChIInChI=1S/C23H23NO/c1-3-5-7-19-10-14-21(15-11-19)23-17-16-22(24(23)25)20-12-8-18(6-4-2)9-13-20/h8-15,22-23,25H,3,16-17H2,1-2H3
InChIKeyMZQMEOPUHUHTDR-UHFFFAOYSA-N
XLogP5.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.09
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-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine?
The IUPAC name of 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine (CID 90848535) is 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine.
What is the SMILES notation for 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine?
The canonical SMILES for 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine is CC#Cc1ccc(C2CCC(c3ccc(C#CCC)cc3)N2O)cc1.
What is the InChIKey of 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine?
The InChIKey is MZQMEOPUHUHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c1-3-5-7-19-10-14-21(15-11-19)23-17-16-22(24(23)25)20-12-8-18(6-4-2)9-13-20/h8-15,22-23,25H,3,16-17H2,1-2H3.
What are the key properties of 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine?
2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine has a molecular weight of 329.44 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine is sourced from PubChem (CID 90848535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).