ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate

C19H22F2N2O4 — CID 142901501

IUPACethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/N1CCN(Cc2ccc(F)c(F)c2)C(=O)/C1=C(/C)O
InChIInChI=1S/C19H22F2N2O4/c1-4-27-19(26)12(2)10-22-7-8-23(18(25)17(22)13(3)24)11-14-5-6-15(20)16(21)9-14/h5-6,9-10,24H,4,7-8,11H2,1-3H3/b12-10+,17-13+
InChIKeyBDMKMWGBDQAFBJ-QIYIKKHUSA-N
MW380.39 g/mol
LogP2.87
Rot. Bonds5

About ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate

ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate (PubChem CID 142901501) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate
PubChem CID142901501
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Nameethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/N1CCN(Cc2ccc(F)c(F)c2)C(=O)/C1=C(/C)O
InChIInChI=1S/C19H22F2N2O4/c1-4-27-19(26)12(2)10-22-7-8-23(18(25)17(22)13(3)24)11-14-5-6-15(20)16(21)9-14/h5-6,9-10,24H,4,7-8,11H2,1-3H3/b12-10+,17-13+
InChIKeyBDMKMWGBDQAFBJ-QIYIKKHUSA-N
XLogP2.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetate
CID 54676568
methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 67465155
Methyl 4-(3-butenoyl)-3-(2-ethoxycarbonylvinyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 67465156
2-(3-Ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid
CID 91213985
Methyl 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylate
CID 140188068
4-But-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
CID 141172728
2-(3-Ethoxy-3-oxoprop-1-enyl)-4-methoxycarbonyl-6-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
CID 142784323
Methyl 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carboxylate
CID 143248055
Methyl 1-[[2,3-difluoro-4-[(3-oxo-1,2-dihydropyrazin-4-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 144880619
Ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate
CID 146503121
(3E)-1-[(2,4-difluorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-4-(2-methylprop-1-enyl)piperazin-2-one
CID 156349728
Ethyl 4-hydroxy-6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
CID 176755475

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate (CID 142901501) is ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/N1CCN(Cc2ccc(F)c(F)c2)C(=O)/C1=C(/C)O.
What is the InChIKey of ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate?
The InChIKey is BDMKMWGBDQAFBJ-QIYIKKHUSA-N. The full InChI is InChI=1S/C19H22F2N2O4/c1-4-27-19(26)12(2)10-22-7-8-23(18(25)17(22)13(3)24)11-14-5-6-15(20)16(21)9-14/h5-6,9-10,24H,4,7-8,11H2,1-3H3/b12-10+,17-13+.
What are the key properties of ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate has a molecular weight of 380.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 142901501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).