ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate

C17H14ClF2NO5 — CID 88700859

IUPACethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate
SMILESCCOC(=O)C(/C=C/CN1C(=O)c2ccccc2C1=O)(C(=O)Cl)C(F)F
InChIInChI=1S/C17H14ClF2NO5/c1-2-26-16(25)17(14(18)24,15(19)20)8-5-9-21-12(22)10-6-3-4-7-11(10)13(21)23/h3-8,15H,2,9H2,1H3/b8-5+
InChIKeyLFZOFORVAJHZFK-VMPITWQZSA-N
MW385.75 g/mol
LogP2.42
Rot. Bonds7

About ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate

ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate (PubChem CID 88700859) has the molecular formula C17H14ClF2NO5 and a molecular weight of 385.75 g/mol. Its IUPAC name is ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate
PubChem CID88700859
Molecular FormulaC17H14ClF2NO5
Molecular Weight385.75 g/mol
Exact Mass385.05
IUPAC Nameethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate
SMILESCCOC(=O)C(/C=C/CN1C(=O)c2ccccc2C1=O)(C(=O)Cl)C(F)F
InChIInChI=1S/C17H14ClF2NO5/c1-2-26-16(25)17(14(18)24,15(19)20)8-5-9-21-12(22)10-6-3-4-7-11(10)13(21)23/h3-8,15H,2,9H2,1H3/b8-5+
InChIKeyLFZOFORVAJHZFK-VMPITWQZSA-N
XLogP2.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.75
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate?
The IUPAC name of ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate (CID 88700859) is ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate.
What is the SMILES notation for ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate?
The canonical SMILES for ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate is CCOC(=O)C(/C=C/CN1C(=O)c2ccccc2C1=O)(C(=O)Cl)C(F)F.
What is the InChIKey of ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate?
The InChIKey is LFZOFORVAJHZFK-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14ClF2NO5/c1-2-26-16(25)17(14(18)24,15(19)20)8-5-9-21-12(22)10-6-3-4-7-11(10)13(21)23/h3-8,15H,2,9H2,1H3/b8-5+.
What are the key properties of ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate?
ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate has a molecular weight of 385.75 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-carbonochloridoyl-2-(difluoromethyl)-5-(1,3-dioxoisoindol-2-yl)pent-3-enoate is sourced from PubChem (CID 88700859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).