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

C29H28FNO — CID 71617604

IUPAC4-[(Z)-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-OHYPFYFLSA-N
MW425.55 g/mol
LogP6.35
Rot. Bonds5

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

4-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 71617604) has the molecular formula C29H28FNO and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID71617604
Molecular FormulaC29H28FNO
Molecular Weight425.55 g/mol
Exact Mass425.22
IUPAC Name4-[(Z)-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-OHYPFYFLSA-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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Related Compounds

4-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-but-1-ynyl]-phenol
CID 10614402
4-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-phenol
CID 10426105
4-[3-(4-Benzylpiperidin-1-yl)-2-methylpropyl]phenol
CID 44309146
4-[1-(3-Phenyl-prop-2-ynyl)-piperidin-4-ylmethyl]-phenol
CID 10494808
4-[1-(4-Phenyl-but-3-ynyl)-piperidin-4-ylmethyl]-phenol
CID 10663440
4-[1-(4-Phenyl-butyl)-pyrrolidin-3-yl]-phenol
CID 10732656
4-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-phenol
CID 10756990
4-[1-(5-Phenyl-pentyl)-pyrrolidin-3-yl]-phenol
CID 10828712
2-Fluoro-4-[2-[2-phenylethyl(propyl)amino]ethyl]phenol;hydrobromide
CID 45264666
4-[4-[3-(Dimethylamino)propyl]phenyl]phenol;hydrochloride
CID 49796633
4-[(Z)-3-(dimethylamino)-1-(4-phenylphenyl)prop-1-enyl]phenol
CID 6476758
4-[3-[Ethyl(3-phenylpropyl)amino]propyl]phenol
CID 9926231

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol (CID 71617604) is 4-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-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-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is HVTPBLVGDPOYHX-OHYPFYFLSA-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-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol?
4-[(Z)-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-[(Z)-1-[3-fluoro-4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 71617604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).