(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

C22H24FNO2 — CID 98935945

IUPAC(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(OC2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1
InChIInChI=1S/C22H24FNO2/c1-16-7-8-17(2)21(15-16)26-19-11-13-24(14-12-19)22(25)10-9-18-5-3-4-6-20(18)23/h3-10,15,19H,11-14H2,1-2H3/b10-9+
InChIKeyGZJTZGYUTHOYHH-MDZDMXLPSA-N
MW353.44 g/mol
LogP4.53
Rot. Bonds4

About (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 98935945) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID98935945
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(OC2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1
InChIInChI=1S/C22H24FNO2/c1-16-7-8-17(2)21(15-16)26-19-11-13-24(14-12-19)22(25)10-9-18-5-3-4-6-20(18)23/h3-10,15,19H,11-14H2,1-2H3/b10-9+
InChIKeyGZJTZGYUTHOYHH-MDZDMXLPSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.53
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-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
N-[2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-oxoethyl]benzamide
CID 60574366
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810038
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110014286
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 110907581
1-[4-(6-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 75145339
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-spiro[2.5]octan-6-ylmethanone
CID 154877625

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 98935945) is (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is Cc1ccc(C)c(OC2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1.
What is the InChIKey of (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is GZJTZGYUTHOYHH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-16-7-8-17(2)21(15-16)26-19-11-13-24(14-12-19)22(25)10-9-18-5-3-4-6-20(18)23/h3-10,15,19H,11-14H2,1-2H3/b10-9+.
What are the key properties of (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 353.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 98935945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).