ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate

C20H24F2N2O7 — CID 4855736

IUPACethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)CC1
InChIInChI=1S/C20H24F2N2O7/c1-3-29-20(27)24-10-8-23(9-11-24)17(25)13-30-18(26)7-5-14-4-6-15(31-19(21)22)16(12-14)28-2/h4-7,12,19H,3,8-11,13H2,1-2H3
InChIKeyLNEJQIYACHHQKS-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.15
Rot. Bonds8

About ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate (PubChem CID 4855736) has the molecular formula C20H24F2N2O7 and a molecular weight of 442.42 g/mol. Its IUPAC name is ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
PubChem CID4855736
Molecular FormulaC20H24F2N2O7
Molecular Weight442.42 g/mol
Exact Mass442.16
IUPAC Nameethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)CC1
InChIInChI=1S/C20H24F2N2O7/c1-3-29-20(27)24-10-8-23(9-11-24)17(25)13-30-18(26)7-5-14-4-6-15(31-19(21)22)16(12-14)28-2/h4-7,12,19H,3,8-11,13H2,1-2H3
InChIKeyLNEJQIYACHHQKS-UHFFFAOYSA-N
XLogP2.15
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8663471
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46425123
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34140523
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55306530
ethyl 4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 36860916
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 24687592
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate (CID 4855736) is ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate?
The InChIKey is LNEJQIYACHHQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O7/c1-3-29-20(27)24-10-8-23(9-11-24)17(25)13-30-18(26)7-5-14-4-6-15(31-19(21)22)16(12-14)28-2/h4-7,12,19H,3,8-11,13H2,1-2H3.
What are the key properties of ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 4855736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).