4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol

C31H35F2NO2 — CID 176732457

IUPAC4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol
SMILESCC(C)N1CCC(c2ccc(C(=C(CCCO)c3ccc(F)cc3F)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C31H35F2NO2/c1-21(2)34-17-15-23(16-18-34)22-5-7-24(8-6-22)31(25-9-12-27(36)13-10-25)29(4-3-19-35)28-14-11-26(32)20-30(28)33/h5-14,20-21,23,35-36H,3-4,15-19H2,1-2H3
InChIKeyUAPRMPRPJYALHB-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.99
Rot. Bonds8

About 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol

4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol (PubChem CID 176732457) has the molecular formula C31H35F2NO2 and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol
PubChem CID176732457
Molecular FormulaC31H35F2NO2
Molecular Weight491.62 g/mol
Exact Mass491.26
IUPAC Name4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol
SMILESCC(C)N1CCC(c2ccc(C(=C(CCCO)c3ccc(F)cc3F)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C31H35F2NO2/c1-21(2)34-17-15-23(16-18-34)22-5-7-24(8-6-22)31(25-9-12-27(36)13-10-25)29(4-3-19-35)28-14-11-26(32)20-30(28)33/h5-14,20-21,23,35-36H,3-4,15-19H2,1-2H3
InChIKeyUAPRMPRPJYALHB-UHFFFAOYSA-N
XLogP6.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ifenprodil
CID 3689
4-((1S,2R)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl)phenol
CID 11198145
Ro 25-6981
CID 6604887
Ro 25-6981 hydrochloride
CID 11957690
(R,S)-Ifenprodil
CID 6604117
(E)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol
CID 138493038
Lopac-R-7150
CID 6603988
4-(4-fluorophenyl)-1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
CID 9974854
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(4-methylphenyl)piperidin-4-ol
CID 9997418
4-[2-Hydroxy-3-(4-phenyl-piperidin-1-yl)-propyl]-phenol
CID 15048615
4-[2-(4-Benzylpiperidin-1-yl)propyl]phenol
CID 15104688
1-[2-Hydroxy-3-(4-hydroxyphenyl)propyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 15523910

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol?
The IUPAC name of 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol (CID 176732457) is 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol is CC(C)N1CCC(c2ccc(C(=C(CCCO)c3ccc(F)cc3F)c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol?
The InChIKey is UAPRMPRPJYALHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2NO2/c1-21(2)34-17-15-23(16-18-34)22-5-7-24(8-6-22)31(25-9-12-27(36)13-10-25)29(4-3-19-35)28-14-11-26(32)20-30(28)33/h5-14,20-21,23,35-36H,3-4,15-19H2,1-2H3.
What are the key properties of 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol?
4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol has a molecular weight of 491.62 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)-5-hydroxy-1-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-1-enyl]phenol is sourced from PubChem (CID 176732457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).