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

C22H24F2N2O4 — CID 8713173

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccc3OC)CC2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O4/c1-28-18-6-4-3-5-17(18)25-11-13-26(14-12-25)21(27)10-8-16-7-9-19(30-22(23)24)20(15-16)29-2/h3-10,15,22H,11-14H2,1-2H3/b10-8+
InChIKeyCJYALPARLJZOPI-CSKARUKUSA-N
MW418.44 g/mol
LogP3.67
Rot. Bonds7

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 8713173) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID8713173
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccc3OC)CC2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O4/c1-28-18-6-4-3-5-17(18)25-11-13-26(14-12-25)21(27)10-8-16-7-9-19(30-22(23)24)20(15-16)29-2/h3-10,15,22H,11-14H2,1-2H3/b10-8+
InChIKeyCJYALPARLJZOPI-CSKARUKUSA-N
XLogP3.67
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
1-[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563524
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
3-(4-tert-butylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 3260557
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 26590610
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 8713173) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(c3ccccc3OC)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CJYALPARLJZOPI-CSKARUKUSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-28-18-6-4-3-5-17(18)25-11-13-26(14-12-25)21(27)10-8-16-7-9-19(30-22(23)24)20(15-16)29-2/h3-10,15,22H,11-14H2,1-2H3/b10-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8713173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).