4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one

C25H30FNO4 — CID 60521078

IUPAC4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H30FNO4/c1-18(28)21-8-9-23(24(17-21)30-2)31-14-4-7-25(29)27-12-10-19(11-13-27)15-20-5-3-6-22(26)16-20/h3,5-6,8-9,16-17,19H,4,7,10-15H2,1-2H3
InChIKeySZZVTLOAZWZUQU-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.68
Rot. Bonds9

About 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one

4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 60521078) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
PubChem CID60521078
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H30FNO4/c1-18(28)21-8-9-23(24(17-21)30-2)31-14-4-7-25(29)27-12-10-19(11-13-27)15-20-5-3-6-22(26)16-20/h3,5-6,8-9,16-17,19H,4,7,10-15H2,1-2H3
InChIKeySZZVTLOAZWZUQU-UHFFFAOYSA-N
XLogP4.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
N-[1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 46491795
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850
4-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55911733
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 55740540
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27972483
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502553
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 55971143
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidine-2-carboxylic acid
CID 119175739
2-(cyclopropylmethylamino)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119736883

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one (CID 60521078) is 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one is COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCC(Cc2cccc(F)c2)CC1.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is SZZVTLOAZWZUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-18(28)21-8-9-23(24(17-21)30-2)31-14-4-7-25(29)27-12-10-19(11-13-27)15-20-5-3-6-22(26)16-20/h3,5-6,8-9,16-17,19H,4,7,10-15H2,1-2H3.
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one?
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 427.52 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 60521078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).