1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone

C27H27NO3 — CID 71211978

IUPAC1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCN(C(=O)c3cccc(Oc4ccc(C)cc4)c3)CC2)cc1
InChIInChI=1S/C27H27NO3/c1-19-6-12-25(13-7-19)31-26-5-3-4-24(18-26)27(30)28-16-14-23(15-17-28)22-10-8-21(9-11-22)20(2)29/h3-13,18,23H,14-17H2,1-2H3
InChIKeyYBJBOOFBZWCNJV-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.01
Rot. Bonds5

About 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone

1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone (PubChem CID 71211978) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone
PubChem CID71211978
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CCN(C(=O)c3cccc(Oc4ccc(C)cc4)c3)CC2)cc1
InChIInChI=1S/C27H27NO3/c1-19-6-12-25(13-7-19)31-26-5-3-4-24(18-26)27(30)28-16-14-23(15-17-28)22-10-8-21(9-11-22)20(2)29/h3-13,18,23H,14-17H2,1-2H3
InChIKeyYBJBOOFBZWCNJV-UHFFFAOYSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenyl)piperidin-1-yl]methanone
CID 156537068
3-(4-cyclohexylphenoxy)benzoic acid
CID 15225599
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495905
(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone
CID 166228281
[4-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 129458305
[4-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822299
[4-(6-amino-3-pyridinyl)piperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 139416324
3-methoxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108550302
1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
CID 119184005
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone (CID 71211978) is 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone is CC(=O)c1ccc(C2CCN(C(=O)c3cccc(Oc4ccc(C)cc4)c3)CC2)cc1.
What is the InChIKey of 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone?
The InChIKey is YBJBOOFBZWCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-19-6-12-25(13-7-19)31-26-5-3-4-24(18-26)27(30)28-16-14-23(15-17-28)22-10-8-21(9-11-22)20(2)29/h3-13,18,23H,14-17H2,1-2H3.
What are the key properties of 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone?
1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(4-methylphenoxy)benzoyl]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 71211978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).