2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one

C30H33NO3 — CID 67236853

IUPAC2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one
SMILESCCC(=C(C(=O)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C30H33NO3/c1-2-28(23-9-5-3-6-10-23)29(24-11-15-26(32)16-12-24)30(33)25-13-17-27(18-14-25)34-22-21-31-19-7-4-8-20-31/h3,5-6,9-18,32H,2,4,7-8,19-22H2,1H3
InChIKeyOOKZXTLWGGRMBQ-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.46
Rot. Bonds9

About 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one

2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one (PubChem CID 67236853) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one
PubChem CID67236853
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one
SMILESCCC(=C(C(=O)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C30H33NO3/c1-2-28(23-9-5-3-6-10-23)29(24-11-15-26(32)16-12-24)30(33)25-13-17-27(18-14-25)34-22-21-31-19-7-4-8-20-31/h3,5-6,9-18,32H,2,4,7-8,19-22H2,1H3
InChIKeyOOKZXTLWGGRMBQ-UHFFFAOYSA-N
XLogP6.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
CID 132566962
1-[2-[4-[(Z)-1,2-diphenylpent-2-en-3-yl]phenoxy]ethyl]piperidine
CID 10296016
4-[(Z)-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol;hydrochloride
CID 146566701
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
1-[2-[4-(2-benzyl-1-phenylbut-1-enyl)phenoxy]ethyl]piperidine
CID 70142376
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine
CID 132508115
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one?
The IUPAC name of 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one (CID 67236853) is 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one is CCC(=C(C(=O)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one?
The InChIKey is OOKZXTLWGGRMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3/c1-2-28(23-9-5-3-6-10-23)29(24-11-15-26(32)16-12-24)30(33)25-13-17-27(18-14-25)34-22-21-31-19-7-4-8-20-31/h3,5-6,9-18,32H,2,4,7-8,19-22H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one?
2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one has a molecular weight of 455.60 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one is sourced from PubChem (CID 67236853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).