ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate

C18H26N2O6 — CID 6439698

IUPACethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)N1CCN(C(=O)/C=C\C(=O)OCC)C(CC)C1
InChIInChI=1S/C18H26N2O6/c1-4-14-13-19(15(21)7-9-17(23)25-5-2)11-12-20(14)16(22)8-10-18(24)26-6-3/h7-10,14H,4-6,11-13H2,1-3H3/b9-7-,10-8-
InChIKeyAMHYMSLSONPSHL-XOHWUJONSA-N
MW366.41 g/mol
LogP0.67
Rot. Bonds7

About ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate

ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 6439698) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate
PubChem CID6439698
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nameethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)N1CCN(C(=O)/C=C\C(=O)OCC)C(CC)C1
InChIInChI=1S/C18H26N2O6/c1-4-14-13-19(15(21)7-9-17(23)25-5-2)11-12-20(14)16(22)8-10-18(24)26-6-3/h7-10,14H,4-6,11-13H2,1-3H3/b9-7-,10-8-
InChIKeyAMHYMSLSONPSHL-XOHWUJONSA-N
XLogP0.67
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate (CID 6439698) is ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate is CCOC(=O)/C=C\C(=O)N1CCN(C(=O)/C=C\C(=O)OCC)C(CC)C1.
What is the InChIKey of ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is AMHYMSLSONPSHL-XOHWUJONSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-4-14-13-19(15(21)7-9-17(23)25-5-2)11-12-20(14)16(22)8-10-18(24)26-6-3/h7-10,14H,4-6,11-13H2,1-3H3/b9-7-,10-8-.
What are the key properties of ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate?
ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 366.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[4-[(Z)-4-ethoxy-4-oxobut-2-enoyl]-3-ethylpiperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 6439698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).