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

C30H30FNO — CID 123614652

IUPAC4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol
SMILESCCC(=C(Cc1ccc(O)cc1)c1ccc(C#CCN2CCCC2)c(F)c1)c1ccccc1
InChIInChI=1S/C30H30FNO/c1-2-28(24-9-4-3-5-10-24)29(21-23-12-16-27(33)17-13-23)26-15-14-25(30(31)22-26)11-8-20-32-18-6-7-19-32/h3-5,9-10,12-17,22,33H,2,6-7,18-21H2,1H3
InChIKeyKCLVWHUNNGFGHU-UHFFFAOYSA-N
MW439.57 g/mol
LogP6.54
Rot. Bonds6

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

4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol (PubChem CID 123614652) has the molecular formula C30H30FNO and a molecular weight of 439.57 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol
PubChem CID123614652
Molecular FormulaC30H30FNO
Molecular Weight439.57 g/mol
Exact Mass439.23
IUPAC Name4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol
SMILESCCC(=C(Cc1ccc(O)cc1)c1ccc(C#CCN2CCCC2)c(F)c1)c1ccccc1
InChIInChI=1S/C30H30FNO/c1-2-28(24-9-4-3-5-10-24)29(21-23-12-16-27(33)17-13-23)26-15-14-25(30(31)22-26)11-8-20-32-18-6-7-19-32/h3-5,9-10,12-17,22,33H,2,6-7,18-21H2,1H3
InChIKeyKCLVWHUNNGFGHU-UHFFFAOYSA-N
XLogP6.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 56.54
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-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol?
The IUPAC name of 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol (CID 123614652) is 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol.
What is the SMILES notation for 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol?
The canonical SMILES for 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol is CCC(=C(Cc1ccc(O)cc1)c1ccc(C#CCN2CCCC2)c(F)c1)c1ccccc1.
What is the InChIKey of 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol?
The InChIKey is KCLVWHUNNGFGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO/c1-2-28(24-9-4-3-5-10-24)29(21-23-12-16-27(33)17-13-23)26-15-14-25(30(31)22-26)11-8-20-32-18-6-7-19-32/h3-5,9-10,12-17,22,33H,2,6-7,18-21H2,1H3.
What are the key properties of 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol?
4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol has a molecular weight of 439.57 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-phenylpent-2-enyl]phenol is sourced from PubChem (CID 123614652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).