1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

C20H20ClNO2 — CID 154587269

IUPAC1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClNO2/c1-2-20(23)22-13-11-17(12-14-22)24-19-6-4-3-5-18(19)15-7-9-16(21)10-8-15/h2-10,17H,1,11-14H2
InChIKeyIDIYWNHWXIIZKU-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.56
Rot. Bonds4

About 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 154587269) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID154587269
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClNO2/c1-2-20(23)22-13-11-17(12-14-22)24-19-6-4-3-5-18(19)15-7-9-16(21)10-8-15/h2-10,17H,1,11-14H2
InChIKeyIDIYWNHWXIIZKU-UHFFFAOYSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587085
1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172889138
1-[4-(3-hydroxy-5-phenylphenoxy)piperidin-1-yl]prop-2-en-1-one
CID 149110974
2-methyl-N-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]propane-1-sulfonamide
CID 172887558
N-[4-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 146733338
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024
(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one
CID 155463554
1-[7-(2-methoxyphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]prop-2-en-1-one
CID 154587105
(4-chlorophenyl)-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90616739
2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoacetamide
CID 66875568
N-[4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 154587112
3-[4-chloro-5-(4-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 161316625

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 154587269) is 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccccc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IDIYWNHWXIIZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-2-20(23)22-13-11-17(12-14-22)24-19-6-4-3-5-18(19)15-7-9-16(21)10-8-15/h2-10,17H,1,11-14H2.
What are the key properties of 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 341.84 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154587269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).