3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one

C17H21F2NO3 — CID 102603214

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCCC(C)C2)ccc1OC(F)F
InChIInChI=1S/C17H21F2NO3/c1-12-4-3-9-20(11-12)16(21)8-6-13-5-7-14(23-17(18)19)15(10-13)22-2/h5-8,10,12,17H,3-4,9,11H2,1-2H3
InChIKeyKCEARMUNEXOQMG-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.57
Rot. Bonds5

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 102603214) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID102603214
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCCC(C)C2)ccc1OC(F)F
InChIInChI=1S/C17H21F2NO3/c1-12-4-3-9-20(11-12)16(21)8-6-13-5-7-14(23-17(18)19)15(10-13)22-2/h5-8,10,12,17H,3-4,9,11H2,1-2H3
InChIKeyKCEARMUNEXOQMG-UHFFFAOYSA-N
XLogP3.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
CID 97435391
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75835351
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one (CID 102603214) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one is COc1cc(C=CC(=O)N2CCCC(C)C2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is KCEARMUNEXOQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-12-4-3-9-20(11-12)16(21)8-6-13-5-7-14(23-17(18)19)15(10-13)22-2/h5-8,10,12,17H,3-4,9,11H2,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 325.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 102603214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).