(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one

C21H22F2N2O2 — CID 46533915

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccccc2OC(F)F)C(c2ccccc2)C1
InChIInChI=1S/C21H22F2N2O2/c1-24-13-14-25(18(15-24)16-7-3-2-4-8-16)20(26)12-11-17-9-5-6-10-19(17)27-21(22)23/h2-12,18,21H,13-15H2,1H3/b12-11+
InChIKeyDHBZCWGZSNYMJC-VAWYXSNFSA-N
MW372.42 g/mol
LogP3.82
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 46533915) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID46533915
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccccc2OC(F)F)C(c2ccccc2)C1
InChIInChI=1S/C21H22F2N2O2/c1-24-13-14-25(18(15-24)16-7-3-2-4-8-16)20(26)12-11-17-9-5-6-10-19(17)27-21(22)23/h2-12,18,21H,13-15H2,1H3/b12-11+
InChIKeyDHBZCWGZSNYMJC-VAWYXSNFSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.82
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

(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
CID 37332937
3-(5-chloro-2-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 55875127
(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 42931939
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 42922875
(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one
CID 130272914
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674
(2S)-N-[3-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 51952919
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[(2R)-4-methylmorpholin-2-yl]methyl]prop-2-enamide
CID 94822453
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
(4-fluorophenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332392
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905990

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one (CID 46533915) is (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccccc2OC(F)F)C(c2ccccc2)C1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is DHBZCWGZSNYMJC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-24-13-14-25(18(15-24)16-7-3-2-4-8-16)20(26)12-11-17-9-5-6-10-19(17)27-21(22)23/h2-12,18,21H,13-15H2,1H3/b12-11+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 372.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 46533915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).