ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate

C17H18F4N2O3 — CID 15300720

IUPACethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N1CCN(C)CC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H18F4N2O3/c1-3-26-17(25)11(9-23-6-4-22(2)5-7-23)16(24)10-8-12(18)14(20)15(21)13(10)19/h8-9H,3-7H2,1-2H3/b11-9-
InChIKeyXISGJKXMIRZBNY-LUAWRHEFSA-N
MW374.33 g/mol
LogP2.12
Rot. Bonds5

About ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate

ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate (PubChem CID 15300720) has the molecular formula C17H18F4N2O3 and a molecular weight of 374.33 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate
PubChem CID15300720
Molecular FormulaC17H18F4N2O3
Molecular Weight374.33 g/mol
Exact Mass374.13
IUPAC Nameethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N1CCN(C)CC1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H18F4N2O3/c1-3-26-17(25)11(9-23-6-4-22(2)5-7-23)16(24)10-8-12(18)14(20)15(21)13(10)19/h8-9H,3-7H2,1-2H3/b11-9-
InChIKeyXISGJKXMIRZBNY-LUAWRHEFSA-N
XLogP2.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 11402855
ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate
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ethyl (2Z)-3-(dimethylamino)-2-[(Z)-2,4,5-trifluorobenzoyl]prop-2-enoate
CID 11808776
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate (CID 15300720) is ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate is CCOC(=O)/C(=C\N1CCN(C)CC1)C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate?
The InChIKey is XISGJKXMIRZBNY-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H18F4N2O3/c1-3-26-17(25)11(9-23-6-4-22(2)5-7-23)16(24)10-8-12(18)14(20)15(21)13(10)19/h8-9H,3-7H2,1-2H3/b11-9-.
What are the key properties of ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate?
ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate has a molecular weight of 374.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate is sourced from PubChem (CID 15300720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).