(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one

C17H19F4NO4 — CID 55483597

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one
SMILESCOC1CCN(C(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)CC1
InChIInChI=1S/C17H19F4NO4/c1-24-12-6-8-22(9-7-12)15(23)5-3-11-2-4-13(25-16(18)19)10-14(11)26-17(20)21/h2-5,10,12,16-17H,6-9H2,1H3/b5-3+
InChIKeyHXTQZTLKCWHYCU-HWKANZROSA-N
MW377.33 g/mol
LogP3.54
Rot. Bonds7

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 55483597) has the molecular formula C17H19F4NO4 and a molecular weight of 377.33 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one
PubChem CID55483597
Molecular FormulaC17H19F4NO4
Molecular Weight377.33 g/mol
Exact Mass377.13
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one
SMILESCOC1CCN(C(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)CC1
InChIInChI=1S/C17H19F4NO4/c1-24-12-6-8-22(9-7-12)15(23)5-3-11-2-4-13(25-16(18)19)10-14(11)26-17(20)21/h2-5,10,12,16-17H,6-9H2,1H3/b5-3+
InChIKeyHXTQZTLKCWHYCU-HWKANZROSA-N
XLogP3.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 108754267
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 46612453
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41307867
1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55519565
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
1-(4-methoxypiperidin-1-yl)but-2-en-1-one
CID 112723226
(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 97433134
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one (CID 55483597) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one is COC1CCN(C(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)CC1.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is HXTQZTLKCWHYCU-HWKANZROSA-N. The full InChI is InChI=1S/C17H19F4NO4/c1-24-12-6-8-22(9-7-12)15(23)5-3-11-2-4-13(25-16(18)19)10-14(11)26-17(20)21/h2-5,10,12,16-17H,6-9H2,1H3/b5-3+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 377.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-(4-methoxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55483597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).