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

C17H22F2N2O4 — CID 78838074

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CCO)CC2)ccc1OC(F)F
InChIInChI=1S/C17H22F2N2O4/c1-24-15-12-13(2-4-14(15)25-17(18)19)3-5-16(23)21-8-6-20(7-9-21)10-11-22/h2-5,12,17,22H,6-11H2,1H3/b5-3+
InChIKeyLTDFIRSKLMFVJI-HWKANZROSA-N
MW356.37 g/mol
LogP1.45
Rot. Bonds7

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78838074) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78838074
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CCO)CC2)ccc1OC(F)F
InChIInChI=1S/C17H22F2N2O4/c1-24-15-12-13(2-4-14(15)25-17(18)19)3-5-16(23)21-8-6-20(7-9-21)10-11-22/h2-5,12,17,22H,6-11H2,1H3/b5-3+
InChIKeyLTDFIRSKLMFVJI-HWKANZROSA-N
XLogP1.45
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563524
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
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
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
(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 (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 78838074) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(CCO)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LTDFIRSKLMFVJI-HWKANZROSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-24-15-12-13(2-4-14(15)25-17(18)19)3-5-16(23)21-8-6-20(7-9-21)10-11-22/h2-5,12,17,22H,6-11H2,1H3/b5-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 356.37 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 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-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78838074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).