4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol

C29H28FNO — CID 121266699

IUPAC4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(C#CCN2CCCC2)c(F)c1)c1ccccc1
InChIInChI=1S/C29H28FNO/c1-2-27(22-9-4-3-5-10-22)29(24-14-16-26(32)17-15-24)25-13-12-23(28(30)21-25)11-8-20-31-18-6-7-19-31/h3-5,9-10,12-17,21,32H,2,6-7,18-20H2,1H3/b29-27+
InChIKeyHVTPBLVGDPOYHX-ORIPQNMZSA-N
MW425.55 g/mol
LogP6.35
Rot. Bonds5

About 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol

4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 121266699) has the molecular formula C29H28FNO and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID121266699
Molecular FormulaC29H28FNO
Molecular Weight425.55 g/mol
Exact Mass425.22
IUPAC Name4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(C#CCN2CCCC2)c(F)c1)c1ccccc1
InChIInChI=1S/C29H28FNO/c1-2-27(22-9-4-3-5-10-22)29(24-14-16-26(32)17-15-24)25-13-12-23(28(30)21-25)11-8-20-31-18-6-7-19-31/h3-5,9-10,12-17,21,32H,2,6-7,18-20H2,1H3/b29-27+
InChIKeyHVTPBLVGDPOYHX-ORIPQNMZSA-N
XLogP6.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol (CID 121266699) is 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol is CC/C(=C(/c1ccc(O)cc1)c1ccc(C#CCN2CCCC2)c(F)c1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is HVTPBLVGDPOYHX-ORIPQNMZSA-N. The full InChI is InChI=1S/C29H28FNO/c1-2-27(22-9-4-3-5-10-22)29(24-14-16-26(32)17-15-24)25-13-12-23(28(30)21-25)11-8-20-31-18-6-7-19-31/h3-5,9-10,12-17,21,32H,2,6-7,18-20H2,1H3/b29-27+.
What are the key properties of 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 425.55 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 121266699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).